Basic information
- CAS
51-44-5- Standard SMILES
O=C(O)c1ccc(Cl)c(Cl)c1- InChIKey
VPHHJAOJUJHJKD-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O2
- Average molar mass
- 191.01 g/mol
- Monoisotopic mass
- 189.95883473
Overview
3,4-dichlorobenzoic acid is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.
Names & identifiers
- Preferred name
- 3,4-Dichlorobenzoic acid
- IUPAC
- 3,4-dichlorobenzoic acid
- English name
- 3,4-Dichlorobenzoic acid
- Molecular formula
- C7H4Cl2O2
- Molecular weight
- 191.01146
Names & synonyms
3,4-DICHLOROBENZOIC ACID51-44-5Benzoic acid, 3,4-dichloro-DTXSID9024980YS4ZR9BXWXCHEBI:49401NSC-17583DTXCID604980RefChem:485977200-099-2MFCD00002492UNII-YS4ZR9BXWX
Show more names
3,4-Dichloro-benzoic acidBenzoic acid,4-dichloro-WLN: QVR CG DG3,4-dichloro benzoic acidCHEMBL210153,4-Dichlorobenzoic acid, 99%NSC34414NSC-34414
Database identifiers
- CAS
51-44-5- PubChem CID
- 5817
- DTXSID
DTXSID9024980- ChEMBL
CHEMBL21015- ChEBI
CHEBI:49401- UNII
- YS4ZR9BXWX
- EC Number
- 200-099-2
- Nikkaji
- J55.462F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP3.25
Physicochemical properties
- Melting point
- 208 · 208-209 °C
- Boiling point
- 317.8 · 317.8±22.0 °C(Predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- pka
- 3.6 · 3.60±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.
Warning
H315 (94%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzoic acid, 3,4-dichloro-
Hazard Classes and CategoriesSkin Irrit. 2 (94%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,4-dichloro-: ACTIVE
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
韶远科技（上海）有限公司
Related reactions
43 records
Compound notes
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