(2,6-dibromo-4-cyanophenyl) heptanoate
C14H15Br2NO2
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Identification
- CAS Number
- 56634-95-8
- EC Number
- 260-300-4
- UN Number
- 2588
- Index Number
- 607-427-00-7
- PubChem CID
- 62119
Physical-chemical properties
- Molecular Formula
- C14H15Br2NO2
- Molar Mass
- 389.08 g/mol
- IUPAC Name
- (2,6-dibromo-4-cyanophenyl) heptanoate
Chemical Identifiers
- InChI
- InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3
- InChI Key
- BHZWBQPHPLFZSV-UHFFFAOYSA-N
Overview
(2,6-dibromo-4-cyanophenyl) heptanoate (CAS 56634-95-8) is a brominated aromatic ester compound featuring dual bromine substitution and cyano functionality. This specialized chemical compound represents a sophisticated organic molecule combining multiple functional groups that contribute to its unique properties and applications. The compound's molecular structure features a heptanoic acid ester linked to a highly substituted phenyl ring containing two bromine atoms at positions 2 and 6, along with a cyano group at position 4. With a molecular weight of 389.08 g/mol and formula C14H15Br2NO2, this substance exhibits the characteristic properties associated with both brominated aromatics and ester compounds. The presence of bromine atoms significantly influences the compound's reactivity and biological activity, while the cyano group adds electron-withdrawing properties that affect its chemical behavior. Safety considerations are paramount when handling this material, as it carries multiple hazard classifications including reproductive toxicity (Category 2), acute toxicity, skin sensitization, and aquatic toxicity. The compound requires careful handling protocols due to its classification under ADR Class 6.1 and the presence of GHS08, GHS07, and GHS09 pictograms indicating health, irritation, and environmental hazards respectively. Industrial applications typically involve its use as an intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and research applications where its unique structural features provide specific reactivity patterns. The compound shares certain applications with related aromatic compounds such as 4-aminophenol in specialized chemical processes. Its ester functionality makes it particularly valuable in synthetic organic chemistry where selective reactions are required. OYSI maintains availability of (2,6-dibromo-4-cyanophenyl) heptanoate for qualified industrial customers throughout Europe, ensuring proper regulatory compliance and technical support.
Safety & Classification
Repr. 2; Acute Tox. 4 *; Acute Tox. 4 *; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Inhalation
Measures if vapours or dust are inhaled
First Aid Actions
- +P304IF INHALED:
- +P340Remove person to fresh air and keep comfortable for breathing.
- +P311Call a POISON CENTER/doctor.
Related hazard statements:
Skin Contact
Measures if substance contacts the skin
First Aid Actions
- +P302IF ON SKIN:
- +P352Wash with plenty of water.
- +P361Take off immediately all contaminated clothing.
- +P313Get medical advice/attention.
Related hazard statements:
Ingestion
Measures if substance is accidentally swallowed
First Aid Actions
- +P301IF SWALLOWED:
- +P330Rinse mouth.
- +P331Do NOT induce vomiting.
- +P310Immediately call a POISON CENTER/doctor.
Related hazard statements:
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 2588 |
| ADR Class | 6.1 |
| Packing Group | III |
| Tunnel Code | E |
| Proper Shipping Name | Bromoxynilheptanoat (ISO), fest |
| Marine Pollutant | No |
Frequently Asked Questions
What is (2,6-dibromo-4-cyanophenyl) heptanoate?
(2,6-dibromo-4-cyanophenyl) heptanoate is an organic chemical compound with the molecular formula C14H15Br2NO2 and CAS number 56634-95-8. This substance features a heptanoate ester group attached to a substituted phenyl ring containing two bromine atoms and a cyano group. With a molecular weight of 389.08 g/mol, it belongs to the class of halogenated aromatic esters and is classified as a hazardous substance requiring proper handling precautions.
What are the physico-chemical properties of (2,6-dibromo-4-cyanophenyl) heptanoate?
(2,6-dibromo-4-cyanophenyl) heptanoate exhibits properties typical of halogenated aromatic esters. The presence of two bromine atoms significantly increases its molecular weight to 389.08 g/mol and likely affects its density and melting point. The cyano group and ester functionality influence its polarity and potential hydrogen bonding interactions. As an aromatic compound with electron-withdrawing substituents, it may show limited water solubility but good solubility in organic solvents.
What is (2,6-dibromo-4-cyanophenyl) heptanoate used for?
(2,6-dibromo-4-cyanophenyl) heptanoate serves as an intermediate in organic synthesis and pharmaceutical research. Its unique structure with bromine substituents and cyano functionality makes it valuable for developing specialized chemical compounds. The ester group provides reactive sites for further chemical modifications, while the halogenated aromatic ring offers opportunities for substitution reactions. It may be used in research applications requiring specific molecular architectures or as a building block in multi-step synthetic processes.
How to handle (2,6-dibromo-4-cyanophenyl) heptanoate safely?
(2,6-dibromo-4-cyanophenyl) heptanoate requires careful handling due to its classification as Acute Tox. 4, Repr. 2, and Skin Sens. 1. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and laboratory coats. Work in well-ventilated areas or under fume hoods to avoid inhalation exposure. Prevent direct skin and eye contact, and avoid ingestion. Use proper handling techniques to minimize dust generation and maintain good laboratory hygiene practices including thorough hand washing after handling.
How to store (2,6-dibromo-4-cyanophenyl) heptanoate correctly?
(2,6-dibromo-4-cyanophenyl) heptanoate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers upright and clearly labeled with appropriate hazard warnings. Store separately from incompatible materials such as strong bases, reducing agents, and oxidizing substances. Maintain storage temperatures according to supplier specifications and ensure adequate containment measures to prevent environmental release, considering its aquatic toxicity classification.
What to do in case of contact with (2,6-dibromo-4-cyanophenyl) heptanoate?
Immediate action is required upon contact with (2,6-dibromo-4-cyanophenyl) heptanoate due to its acute toxicity and skin sensitization properties. For skin contact, remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. In case of eye contact, flush immediately with water for 15-20 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult safety data sheets for specific emergency procedures.
How to dispose of (2,6-dibromo-4-cyanophenyl) heptanoate properly?
(2,6-dibromo-4-cyanophenyl) heptanoate must be disposed of as hazardous waste due to its toxicity and environmental hazard classification. Contact licensed waste disposal companies specializing in halogenated organic compounds. Never dispose of this substance in regular trash, sewers, or water systems due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Follow local and national regulations for hazardous waste management, including proper labeling, documentation, and manifesting requirements for waste transportation and treatment.
How to transport (2,6-dibromo-4-cyanophenyl) heptanoate?
(2,6-dibromo-4-cyanophenyl) heptanoate is classified under ADR Class 6.1 (Toxic substances), Packing Group III, indicating it requires specific transport regulations for dangerous goods. Packages must be properly labeled with appropriate hazard markings and UN identification numbers. Use approved packaging materials and ensure containers are securely sealed and cushioned to prevent breakage during transport. Transport documentation must include proper shipping names, hazard classifications, and emergency response information. Only authorized carriers trained in dangerous goods handling should transport this substance.
Is (2,6-dibromo-4-cyanophenyl) heptanoate subject to specific regulations?
(2,6-dibromo-4-cyanophenyl) heptanoate is subject to multiple European regulations including REACH registration requirements and CLP classification as a hazardous substance. Its reproductive toxicity category (Repr. 2) and acute toxicity classifications trigger specific labeling, safety data sheet, and handling requirements. While not currently listed as an SVHC, its hazardous properties require compliance with occupational exposure limits and environmental protection measures. Users must follow proper notification procedures and maintain appropriate risk assessments under relevant chemical safety legislation.
Where to buy (2,6-dibromo-4-cyanophenyl) heptanoate in Europe?
(2,6-dibromo-4-cyanophenyl) heptanoate is available through OYSI, a specialized European distributor of technical chemical products. OYSI provides this substance with complete regulatory documentation including safety data sheets and certificates of analysis. As an established chemical supplier, OYSI ensures compliance with European regulations and maintains proper storage and handling protocols. Contact OYSI directly for availability, packaging options, and technical specifications. Their expertise in hazardous chemical distribution ensures safe and compliant delivery throughout Europe.
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(2,6-dibromo-4-cyanophenyl) heptanoate is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.