2-Chloro-3-(trifluoromethyl)benzoic acid

HCID 2736677

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Basic information

CAS: 39226-97-6
Standard SMILES: O=C(O)c1cccc(C(F)(F)F)c1Cl
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
Molecular formula: C8H4ClF3O2
Average molar mass: 224.56 g/mol
Monoisotopic mass: 223.9851915

Names & identifiers

Preferred name: 2-Chloro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-3-(trifluoromethyl)benzoic acid
English name: 2-Chloro-3-(trifluoromethyl)benzoic acid
Molecular formula: C8H4ClF3O2
Molecular weight: 224.56

Names & synonyms

2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6DTXSID80371523RefChem:258513DTXCID00322557630-049-92-chloro-3-trifluoromethylbenzoic acidMFCD007924152-CHLORO-3-(TRIFLUOROMETHYL)BENZOICACID2-Chloro-3-trifluoromethyl benzoic acid2-Chloro-3-trifluoromethyl-benzoic acidBenzoic acid, 2-chloro-3-(trifluoromethyl)-

Show more names

RARECHEM AL BE 04753-Carboxy-2-chlorobenzotrifluoride2-Chloro-3-(trifluoromethyl)benzoicacid98%2-Chloro-3-(trifluoromethyl)benzoic acid 98%2-Chloro-3-(trifluoromethyl)benzoic acid, 97+%

SCHEMBL422330Benzoic acid, 2-chloro-3-(triflSBB0526372-Chloro-3-trifluromethylbenzoic acidAKOS005258234AC-3938PS-77892-chloro-3-(triflouromethyl)benzoic acid

Database identifiers

CAS: 39226-97-6
PubChem CID: 2736677
DTXSID: DTXSID80371523
EC Number: 630-049-9
Nikkaji: J724.660I

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 132 · 132-136°C
Boiling point: 280 ℃ · 280℃
Density: 1.523 · 1.523
Flash point: 123 ℃ · 123℃
storage temp.: 2 · 2-8°C
form: solid
pka: 2.45 · 2.45±0.25(Predicted)
color: White
InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1Cl
CAS DataBase Reference: 39226 · 39226-97-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · 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
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (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
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Chloro-3-(trifluoromethyl)benzoic Acid is a reactant in the preparation of trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.