2,3-Dichlorobenzoic acid
Basic information
- CAS
35915-19-6- Standard SMILES
O=C(O)c1cccc(Cl)c1Cl- InChIKey
QAOJBHRZQQDFHA-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O2
- Average molar mass
- 191.01 g/mol
- Monoisotopic mass
- 189.95883473
Overview
2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.
Names & identifiers
- Preferred name
- 2,3-Dichlorobenzoic acid
- IUPAC
- 2,3-dichlorobenzoic acid
- English name
- 2,3-Dichlorobenzoic acid
- Molecular formula
- C7H4Cl2O2
- Molecular weight
- 191.01
Names & synonyms
2,3-DICHLOROBENZOIC ACID50-45-3Benzoic acid, 2,3-dichloro-CGP39QV5WFDTXSID5024976BRN 1946217DICHLOROBENZOIC ACID2,3-dichloro-benzoic acidEINECS 200-039-5DTXCID704976AI3-33364CHEBI:166845
Show more names
2,3-Dichlorobenzoic2,3-Dichlorbenzoesure2,3-dichloro-benzoicaci2,3-DICHLOROBENZOIC ACID pure2,3-DichlorobeTIMTEC-BB SBB003641RARECHEM AL BO 03232,3-dichlorobenzoate3-Dichlorobenzoic acid2,3-Dichorobenzoic acid
EC 200-039-5DICHLOROBENZOIC ACID, 2,3-LAMOTRIGINE IMPURITY E [EP IMPURITY]LAMOTRIGINE IMPURITY E (EP IMPURITY)RefChem:442055200-039-5Benzoic acid, 2,4(or 2,5)-dichloro-EINECS 252-788-2
Database identifiers
- CAS
35915-19-6、50-45-3- PubChem CID
- 5765
Properties
Computed structural properties
- XLogP
- 2.7
- 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
Physicochemical properties
- Melting point
- 168 · 168-170 °C (lit.)
- Boiling point
- 273.68 °C · 273.68°C (rough estimate)
- Density
- 1.441 · 1.4410 (rough estimate)
- refractive index
- 1.459 · 1.4590 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- solid
- pka
- 2.53 · 2.53±0.25(Predicted)
- color
- White to Off-White
- Water Solubility
- slightly soluble
- BRN
- 1946217 · 1946217
- InChI
- InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
- InChIKey
- QAOJBHRZQQDFHA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(Cl)=C1Cl
- CAS DataBase Reference
- 50 · 50-45-3(CAS DataBase Reference)
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
Warning
H302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2,3-dichloro-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938
Hazard Classes and CategoriesAcute Tox. 4 (42.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG6475000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36-24/25
- hazard_class
- IRRITANT
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Benzoic acid, 2,3-dichloro-: ACTIVE
Benzoic acid, 2,4(or 2,5)-dichloro-: INACTIVE
Applications
Uses2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.
General Description2,3-Dichlorobenzoic acid is an intermediate metabolite of polychlorinated biphenyls (PCBs).
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
189 records
Compound notes
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