Benzoic acid, 2,3,6-trichloro-, ethyl ester
Basic information
- CAS
86569-82-6- Standard SMILES
CCOC(=O)c1c(Cl)ccc(Cl)c1Cl- InChIKey
KCVWMCWDKMJQRR-UHFFFAOYSA-N- Molecular formula
- C9H7Cl3O2
- Average molar mass
- 253.5 g/mol
- Monoisotopic mass
- 251.951163
Names & identifiers
- Preferred name
- Benzoic acid, 2,3,6-trichloro-, ethyl ester
- IUPAC
- ethyl 2,3,6-trichlorobenzoate
- English name
- Benzoic acid, 2,3,6-trichloro-, ethyl ester
- Molecular formula
- C9H7Cl3O2
- Molecular weight
- 253.51
Names & synonyms
86569-82-6RefChem:326533Benzoic acid, 2,3,6-trichloro-, ethyl esterethyl 2,3,6-trichlorobenzoateKCVWMCWDKMJQRR-UHFFFAOYSA-NDTXSID301033289AKOS017265142
Database identifiers
- CAS
86569-82-6- PubChem CID
- 52199765
- DTXSID
DTXSID301033289
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Boiling point
- 315.4 · 315.4±37.0 °C(Predicted)
- Density
- 1.41 · 1.410±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,3,6-trichloro-, ethyl ester: ACTIVE
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Related reactions
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Compound notes
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