4-chlorobutyl 3,4-dimethoxybenzoate
C13H17ClO4
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Identification
- CAS Number
- 69788-75-6
- EC Number
- 410-950-1
- UN Number
- 3077
- Index Number
- 607-342-00-5
- PubChem CID
- 12843121
Physical-chemical properties
- Molecular Formula
- C13H17ClO4
- Molar Mass
- 272.72 g/mol
- IUPAC Name
- 4-chlorobutyl 3,4-dimethoxybenzoate
Chemical Identifiers
- InChI
- InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
- InChI Key
- VDKIZIBOFDIQRW-UHFFFAOYSA-N
Overview
4-chlorobutyl 3,4-dimethoxybenzoate (CAS 69788-75-6) is an aromatic ester compound with chloroalkyl functionality and methoxy substitution patterns. This specialized chemical intermediate combines the structural features of substituted benzoic acid esters with halogenated alkyl chains, making it valuable for various synthetic applications in the pharmaceutical and specialty chemicals industries. The compound features a 3,4-dimethoxybenzoate core linked to a 4-chlorobutyl chain, providing both aromatic stability and reactive chloride functionality for further chemical transformations. With a molecular formula of C13H17ClO4 and molecular weight of 272.72 g/mol, this compound exhibits moderate molecular complexity typical of fine chemical intermediates. The presence of both electron-donating methoxy groups and the electron-withdrawing ester functionality creates interesting electronic properties that influence its reactivity profile. The terminal chloride group serves as an excellent leaving group for nucleophilic substitution reactions, while the aromatic ring system provides structural stability. Safety considerations are important when handling this material, as it is classified as a skin sensitizer (Skin Sens. 1) and presents chronic aquatic toxicity concerns (Aquatic Chronic 2). Appropriate personal protective equipment and environmental controls are essential during processing and storage. The compound falls under ADR Class 9 for transportation purposes. Industrial applications typically include use as a synthetic intermediate in pharmaceutical manufacturing, specialty polymer production, and as a building block for more complex molecular architectures. Its structural similarity to compounds like ethyl 6,8-dichlorooctanoate makes it valuable in parallel synthetic pathways requiring chloroalkyl ester functionality. OYSI maintains reliable supply chains for 4-chlorobutyl 3,4-dimethoxybenzoate to support European industrial customers' specialized chemical requirements.
Safety & Classification
Skin Sens. 1; Aquatic Chronic 2
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
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:
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 | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 4-Chlorbutylveratrat, fest |
| Marine Pollutant | No |
Frequently Asked Questions
What is 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is an organic chemical compound with the molecular formula C13H17ClO4 and CAS number 69788-75-6. This substance belongs to the benzoate ester family, featuring a chlorinated butyl chain attached to a dimethoxy-substituted benzoic acid moiety. With a molecular weight of 272.72 g/mol, it is classified as a skin sensitizer and poses chronic aquatic toxicity risks, requiring careful handling in industrial applications.
What are the physicochemical properties of 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is a synthetic organic compound with a molecular weight of 272.72 g/mol and molecular formula C13H17ClO4. As a benzoate ester containing both aromatic and aliphatic components, it likely exists as a liquid or low-melting solid at room temperature. The presence of methoxy groups and the chlorobutyl chain influences its solubility characteristics, making it more soluble in organic solvents than in water.
What is 4-chlorobutyl 3,4-dimethoxybenzoate used for?
4-chlorobutyl 3,4-dimethoxybenzoate serves as a chemical intermediate and specialty compound in various industrial applications. Its ester structure makes it suitable for use in synthesis reactions, pharmaceutical intermediates, and specialty chemical formulations. The compound may also function as a building block in organic synthesis or as an additive in specific industrial processes where its unique molecular structure provides desired chemical properties.
How to handle 4-chlorobutyl 3,4-dimethoxybenzoate safely?
4-chlorobutyl 3,4-dimethoxybenzoate requires careful handling due to its skin sensitization properties (Skin Sens. 1). Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing to prevent skin contact. Work in well-ventilated areas or under fume extraction systems. Avoid generating aerosols or vapors, and ensure immediate access to eyewash stations and safety showers. Follow GHS07 warning pictogram guidelines and implement appropriate risk management measures.
How to store 4-chlorobutyl 3,4-dimethoxybenzoate correctly?
4-chlorobutyl 3,4-dimethoxybenzoate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from direct sunlight and heat sources. Keep containers properly labeled with GHS07 and GHS09 pictograms. Store separately from incompatible materials such as strong oxidizers, bases, and reducing agents. Maintain storage temperature within recommended ranges and ensure secondary containment to prevent environmental release, considering its Aquatic Chronic 2 classification.
What to do in case of contact with 4-chlorobutyl 3,4-dimethoxybenzoate?
Immediate action is required upon contact with 4-chlorobutyl 3,4-dimethoxybenzoate due to its skin sensitization potential. For skin contact, immediately remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. For eye contact, flush thoroughly with water and seek medical attention. If inhaled, move to fresh air immediately. Remove contaminated clothing and wash before reuse. Seek medical attention if irritation persists or allergic reactions develop.
How to dispose of 4-chlorobutyl 3,4-dimethoxybenzoate properly?
4-chlorobutyl 3,4-dimethoxybenzoate must be disposed of as hazardous waste according to local and national regulations. Due to its Aquatic Chronic 2 classification, prevent environmental release and use authorized waste disposal companies. Incineration at licensed facilities is typically the preferred method. Empty containers should be triple-rinsed and disposed of according to local regulations. Maintain detailed waste disposal records and ensure compliance with REACH and national waste management requirements.
How to transport 4-chlorobutyl 3,4-dimethoxybenzoate?
4-chlorobutyl 3,4-dimethoxybenzoate is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation purposes. Use appropriate UN-specification packaging and ensure proper labeling with GHS07 and GHS09 pictograms. Transport documents must include the correct shipping name, UN number, and hazard class. Vehicles must carry appropriate emergency equipment, and drivers require ADR training certification. Follow temperature control requirements during transport to maintain product stability.
Is 4-chlorobutyl 3,4-dimethoxybenzoate subject to specific regulations?
4-chlorobutyl 3,4-dimethoxybenzoate is subject to multiple regulatory frameworks including REACH registration requirements in the EU, CLP regulation for classification and labeling, and ADR transport regulations. The substance carries Warning signal word with GHS07 and GHS09 pictograms. It is not currently listed as an SVHC (Substance of Very High Concern). Users must comply with occupational exposure limits, environmental discharge restrictions, and maintain appropriate risk assessments and safety data sheets.
Where to buy 4-chlorobutyl 3,4-dimethoxybenzoate in Europe?
4-chlorobutyl 3,4-dimethoxybenzoate is available through OYSI, a specialized European distributor of technical chemical products. OYSI provides this compound with full regulatory compliance including proper CLP labeling, safety data sheets, and REACH documentation. As a professional chemical distributor, OYSI ensures product quality, regulatory compliance, and proper handling procedures. Contact OYSI directly for availability, technical specifications, and ordering information for your specific industrial or research applications.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.