(2,6-dibromo-4-cyanophenyl) octanoate
C15H17Br2NO2
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Identification
- CAS Number
- 1689-99-2
- EC Number
- 216-885-3
- UN Number
- 2588
- Index Number
- 608-017-00-0
- PubChem CID
- 15533
Physical-chemical properties
- Molecular Formula
- C15H17Br2NO2
- Molar Mass
- 403.11 g/mol
- IUPAC Name
- (2,6-dibromo-4-cyanophenyl) octanoate
Chemical Identifiers
- InChI
- InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
- InChI Key
- DQKWXTIYGWPGOO-UHFFFAOYSA-N
Overview
(2,6-dibromo-4-cyanophenyl) octanoate (CAS 1689-99-2) is a brominated aromatic ester compound with significant industrial applications and notable safety considerations. This specialized chemical compound, with the molecular formula C15H17Br2NO2 and a molecular weight of 403.11 g/mol, represents an important class of halogenated organic compounds used in various industrial processes. The molecule features a phenyl ring substituted with two bromine atoms at positions 2 and 6, a cyano group at position 4, and an octanoate ester chain, creating a unique chemical structure that imparts specific functional properties. The compound's classification as a reproductive toxicant (Repr. 2) and acute toxicity categories (Acute Tox. 3 and 4) requires careful handling protocols in industrial environments. Its skin sensitization potential (Skin Sens. 1) and severe aquatic toxicity (Aquatic Acute 1; Aquatic Chronic 1) necessitate comprehensive safety measures during storage, handling, and disposal. The GHS pictograms GHS08, GHS06, and GHS09 clearly indicate health hazards, acute toxicity, and environmental dangers respectively. Primary industrial applications include use as an intermediate in pharmaceutical synthesis, specialty polymer production, and advanced materials manufacturing. The compound's unique structure makes it particularly valuable in applications requiring specific brominated aromatic properties, similar to how other halogenated compounds like dichlorocadmium serve specialized industrial functions, though with different safety profiles and applications. Due to its ADR Class 6.1 classification, transportation requires adherence to dangerous goods regulations, ensuring proper packaging, labeling, and documentation throughout the supply chain. OYSI provides this high-grade chemical compound to qualified industrial customers across Europe, supporting various specialized manufacturing processes with reliable supply and technical expertise.
Safety & Classification
Repr. 2; Acute Tox. 3 *; 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 | Bromoxyniloctanoat (ISO), fest |
| Marine Pollutant | No |
Frequently Asked Questions
What is (2,6-dibromo-4-cyanophenyl) octanoate?
(2,6-dibromo-4-cyanophenyl) octanoate is an organobrominated compound with the molecular formula C15H17Br2NO2 and CAS number 1689-99-2. This chemical substance has a molecular weight of 403.11 g/mol and contains both bromine atoms and a cyano functional group attached to a phenyl ring esterified with octanoic acid. It is classified as a dangerous substance requiring careful handling due to its toxicological properties.
What are the physicochemical properties of (2,6-dibromo-4-cyanophenyl) octanoate?
(2,6-dibromo-4-cyanophenyl) octanoate is a solid organic compound at room temperature with a molecular weight of 403.11 g/mol. The presence of two bromine atoms and the octanoate ester chain influences its solubility characteristics, typically showing limited water solubility but better solubility in organic solvents. The compound's physical appearance and specific properties like melting point require laboratory analysis for precise determination.
What is (2,6-dibromo-4-cyanophenyl) octanoate used for?
(2,6-dibromo-4-cyanophenyl) octanoate is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research applications. Its unique structure with bromine substituents and cyano functionality makes it valuable for developing specialized chemical compounds. The substance may also serve as a building block in materials science and advanced chemical manufacturing processes requiring specific molecular architectures.
How to handle (2,6-dibromo-4-cyanophenyl) octanoate safely?
(2,6-dibromo-4-cyanophenyl) octanoate requires strict safety measures due to its Acute Toxicity 3 and 4 classifications and skin sensitization potential. Personnel must wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin contact and implement proper hygiene procedures after handling.
How to store (2,6-dibromo-4-cyanophenyl) octanoate correctly?
(2,6-dibromo-4-cyanophenyl) octanoate should be stored in a cool, dry, well-ventilated area away from incompatible materials and ignition sources. The storage area must be secure and accessible only to trained personnel due to the substance's hazardous classification. Containers should be tightly sealed and properly labeled according to GHS requirements. Regular inspection of storage conditions and container integrity is essential for maintaining product safety and quality.
What to do in case of contact with (2,6-dibromo-4-cyanophenyl) octanoate?
Immediate action is required upon contact with (2,6-dibromo-4-cyanophenyl) octanoate 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 thoroughly with water and seek immediate medical attention. If inhaled, move to fresh air and consult medical personnel immediately.
How to dispose of (2,6-dibromo-4-cyanophenyl) octanoate properly?
(2,6-dibromo-4-cyanophenyl) octanoate must be disposed of as hazardous waste through licensed waste management companies specializing in chemical disposal. The substance cannot be disposed of in regular waste streams due to its toxic properties and potential environmental impact. Disposal must comply with local and European waste regulations, including proper documentation and tracking throughout the disposal process.
How to transport (2,6-dibromo-4-cyanophenyl) octanoate?
(2,6-dibromo-4-cyanophenyl) octanoate is classified under ADR Class 6.1 (Toxic substances) Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation according to dangerous goods regulations. Transport must be conducted by certified carriers with appropriate training and equipment for handling toxic substances. Proper emergency response information must accompany all shipments.
Is (2,6-dibromo-4-cyanophenyl) octanoate subject to specific regulations?
(2,6-dibromo-4-cyanophenyl) octanoate is subject to European chemical regulations including REACH registration and CLP classification requirements. The substance's hazard classification requires compliance with workplace safety regulations and environmental protection measures. While not currently listed as an SVHC substance, its reproductive toxicity Category 2 classification subjects it to specific labeling and safety data sheet requirements under European legislation.
Where to buy (2,6-dibromo-4-cyanophenyl) octanoate in Europe?
(2,6-dibromo-4-cyanophenyl) octanoate is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides reliable supply chains for research institutions and industrial customers requiring this compound for legitimate applications. All products are supplied with complete documentation including safety data sheets and certificates of analysis to ensure compliance with European chemical regulations.
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ADR Consulting for (2,6-dibromo-4-cyanophenyl) octanoate
(2,6-dibromo-4-cyanophenyl) octanoate 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.