3-Chloro-4-methylbenzoic Acid

HCID 78840

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Basic information

CAS: 5162-82-3
Standard SMILES: Cc1ccc(C(=O)O)cc1Cl
InChIKey: SDKUOEOJAXGCLU-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.01345714

Names & identifiers

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

Names & synonyms

3-Chloro-4-methylbenzoic acidp-Toluic acid, 3-chloro-BRN 1936498DTXSID601995654-09-00-01743 (Beilstein Handbook Reference)RefChem:93442DTXCID20122056675-701-3SDKUOEOJAXGCLU-UHFFFAOYSA-N5162-82-33-Chloro-p-toluic acidBenzoic acid, 3-chloro-4-methyl-

Show more names

3-Chloro-P-ToluicRARECHEM AL BO 12363-Chloro-4-methylben4- Methyl-3-chlorobenzoic acid3-CHLORO-4-METHYLBENZOIC ACID 95%

MFCD000458413-Chloro-4-Methyl-Benzoic Acid3-CHLORO-4-TOLUIC ACID3-chloro-p-toluicaci3-Chloro-4-methylbenzoicacidSCHEMBL6973633-chloro,4-methylbenzoic acidorb3031626

Database identifiers

CAS: 5162-82-3
PubChem CID: 78840
DTXSID: DTXSID60199565
EC Number: 675-701-3
Nikkaji: J85.055A

Properties

Computed structural properties

XLogP: 3.1
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: 208 °C · 208 °C
Boiling point: 105 · 105-107 °C(Press: 6.5 Torr)
Density: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
form: Solid
pka: 4 · 4.00±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: SDKUOEOJAXGCLU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(Cl)=C1
CAS DataBase Reference: 5162 · 5162-82-3(CAS DataBase Reference)
NIST Chemistry Reference: 3 · P-toluic acid, 3-chloro-(5162-82-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
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,Xn
Risk Statements: 36 · 36/37/38-51-41-37/38-22
Safety Statements: 26 · 26-37/39-39
RTECS: 1650000 · XU1650000
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

rtecs: XU1650000
hs_code: 2916399090
risk_code: 36/37/38-51-41-37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39-39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a