CAS 601513-31-9 4-Chloro-2-(trifluoromethyl)phenylacetic acid (HCID 3277747)

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Basic information

CAS: 601513-31-9
Standard SMILES: O=C(O)Cc1ccc(Cl)cc1C(F)(F)F
InChIKey: UKSTVTZXWKFMHX-UHFFFAOYSA-N
Molecular formula: C9H6ClF3O2
Average molar mass: 238.59 g/mol
Monoisotopic mass: 238.0008416

Names & identifiers

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

Names & synonyms

4-Chloro-2-(trifluoromethyl)phenylacetic acid601513-31-92-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID2-[4-chloro-2-(trifluoromethyl)phenyl]acetic AcidMFCD04115842[4-chloro-2-(trifluoromethyl)phenyl]acetic acidSCHEMBL722336SBB098979AKOS015956011JS-4228DB-396734CS-0213471

Show more names

Benzeneacetic acid, 4-chloro-2-(trifluoromethyl)-

(4-Chloro-2-trifluoromethylphenyl)-acetic acid4-Chloro-2-(trifluoromethyl)benzeneacetic acidG89441EN300-1934639F342332

Database identifiers

CAS: 601513-31-9
PubChem CID: 3277747
EC Number: 676-646-8

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: 88 · 88-90℃
Boiling point: 269.9 · 269.9±35.0 °C(Predicted)
Density: 1.469 · 1.469±0.06 g/cm3(Predicted)
pka: 3.96 · 3.96±0.10(Predicted)
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

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 4 reports by companies from 1 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.