CAS 601513-26-2 2-Chloro-4-trifluoromethylphenylacetic acid (HCID 12088185)

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Basic information

CAS: 601513-26-2
Standard SMILES: O=C(O)Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: JLULPIXGVZSEES-UHFFFAOYSA-N
Molecular formula: C9H6ClF3O2
Average molar mass: 238.59 g/mol
Monoisotopic mass: 238.0008416

Names & identifiers

Preferred name: 2-Chloro-4-trifluoromethylphenylacetic acid
IUPAC: 2-[2-chloro-4-(trifluoromethyl)phenyl]acetic acid
English name: 2-Chloro-4-(trifluoromethyl)phenylacetic acid
Molecular formula: C9H6ClF3O2
Molecular weight: 238.59

Names & synonyms

601513-26-22-CHLORO-4-TRIFLUOROMETHYLPHENYLACETIC ACID2-chloro-4-(trifluoromethyl)phenylacetic acid2-(2-Chloro-4-(trifluoromethyl)phenyl)acetic acid2-[2-chloro-4-(trifluoromethyl)phenyl]acetic acidMFCD13194288Benzeneacetic acid, 2-chloro-4-(trifluoromethyl)-SCHEMBL838070[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]ACETIC ACIDSCHEMBL29718989DTXSID20477336CL8959

Show more names

2-(2-Chloro-4-(trifluoromethyl)2-Chloro-4-(trifluoromethyl)phenylaceticacid,97%

AKOS023819700AS-46153DB-121913CS-0100012(2-Chloro-4-trifluoromethylphenyl)-acetic acid2-(chloro-4-trifluoromethylphenyl)-acetic acid2-Chloro-4-(trifluoromethyl)-benzeneacetic acidF334169

Database identifiers

CAS: 601513-26-2
PubChem CID: 12088185
DTXSID: DTXSID20477336

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 242

Physicochemical properties

Melting point: 108 · 108-111℃
Boiling point: 282.2 · 282.2±35.0 °C(Predicted)
Density: 1.469 · 1.469±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Powder
pka: 3.76 · 3.76±0.10(Predicted)
color: White
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
HS Code: 2916399090 · 2916399090