2-Chloro-3-methylbenzoic acid

HCID 139879

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Basic information

CAS: 15068-35-6
Standard SMILES: Cc1cccc(C(=O)O)c1Cl
InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.01345714

Names & identifiers

Preferred name: 2-Chloro-3-methylbenzoic acid
IUPAC: 2-chloro-3-methylbenzoic acid
English name: 2-Chloro-3-methylbenzoic acid
Molecular formula: C8H7ClO2
Molecular weight: 170.59

Names & synonyms

2-Chloro-3-methylbenzoic acid15068-35-6DTXSID30164588RefChem:86195DTXCID5087079675-700-8LWOKLXMNGXXORN-UHFFFAOYSA-N2-Chloro-3-methyl-benzoic acidMFCD00079736Benzoic acid, 2-chloro-3-methyl-2-Chloro-3-methylbenzoicacid2-chloro-3-methyl benzoic acid

Show more names

2-Chloro-3-Methyl2-Chloro-3-methylben3-methyl-2-chlorobenzoic acid2-Chloro-3-methylbenzoic Acid >2-CHLORO-3-METHYLBENZOIC ACID 98%CAS No.15068-35-6 2-Chloro-3-methylbenzoic acid

CK21712-Chloro-m-toluic AcidCS-W017671AC-3936SY014477EN300-117678FT-0600384SCHEMBL306828

Database identifiers

CAS: 15068-35-6
PubChem CID: 139879
DTXSID: DTXSID30164588
ChEMBL: CHEMBL3236914
EC Number: 675-700-8
Nikkaji: J2.649.666G

Properties

Computed structural properties

XLogP: 3.3
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: 142 · 142-144°C
Boiling point: 288.7 · 288.7±20.0 °C(Predicted)
Density: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.08 · 3.08±0.25(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N
SMILES: Cc1cccc(C(O)=O)c1Cl
CAS DataBase Reference: 15068 · 15068-35-6(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-41-22
Safety Statements: 26 · 26-36/37/39-39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.