4-Chloro-3-methylbenzoic acid

HCID 282989CAS 7697-29-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C(=O)O)ccc1Cl
InChIKey: MRUKIIWRMSYKML-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.01345714

Names & identifiers

Preferred name: 4-Chloro-3-methylbenzoic acid
IUPAC: 4-chloro-3-methylbenzoic acid
English name: 4-Chloro-3-methylbenzoic acid
Molecular formula: C8H7ClO2
Molecular weight: 170.59

Names & synonyms

4-Chloro-3-methylbenzoic acid7697-29-2Benzoic acid, 4-chloro-3-methyl-m-Toluic acid, 4-chloro-DTXSID20300473RefChem:98435DTXCID70251608616-415-0InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)LWOKLXMNGXXORN-UHFFFAOYSA-MRUKIIWRMSYKML-UHFFFAOYSA-N4-Chloro-m-toluic Acid

Show more names

oro-3-methyL4-Chloro-3-Methyl4-Chloro-3-methylben4-Chloro-3-toluic acid4-Chloro-3-methylbenzoicaci3-methyl-4-chlorobenzoic acidBenzoic acid,4-chloro-3-Methyl-4-Chloro-3-methylbenzoic Acid >

4-Chloro-3-Methyl-Benzoic AcidMFCD000458534-Chloro-3-methylbenzoicacid4-chloro-3-methyl benzoic acidUNII-RVZ2R7F8LTNSC137157RVZ2R7F8LTCK2202

Database identifiers

CAS: 7697-29-2
PubChem CID: 282989
DTXSID: DTXSID20300473
UNII: RVZ2R7F8LT
EC Number: 616-415-0
Nikkaji: J266.744D

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 216 °C · 216 °C
Boiling point: 299 · 299.0±20.0 °C(Predicted)
Density: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.04 · 4.04±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 1936535 · 1936535
InChI: InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: MRUKIIWRMSYKML-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(C)=C1
CAS DataBase Reference: 7697 · 7697-29-2(CAS DataBase Reference)
FDA UNII: 2 R7F8LT · RVZ2R7F8LT
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-37/38-36
Safety Statements: 26 · 26-36/37/39-36
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
risk_code: 36/37/38-37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a