2-(4-(Trifluoromethyl)phenyl)propanoic acid

HCID 10242484

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Basic information

CAS: 134904-86-2
Standard SMILES: CC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: RSLAPCSAZMQDSO-UHFFFAOYSA-N
Molecular formula: C10H9F3O2
Average molar mass: 218.17 g/mol

Names & identifiers

Preferred name: 2-(4-(Trifluoromethyl)phenyl)propanoic acid
IUPAC: 2-[4-(trifluoromethyl)phenyl]propanoic acid
English name: 2-[4-(Trifluoromethyl)phenyl]propanoic acid
Molecular formula: C10H9F3O2
Molecular weight: 218.1724696

Names & synonyms

2-[4-(trifluoromethyl)phenyl]propanoic acid134904-86-22-(4-(Trifluoromethyl)phenyl)propanoic acidRefChem:456615828-432-2MFCD004676152-(4-Trifluoromethyl-phenyl)propanoic AcidSCHEMBL1797371SCHEMBL27843783JFA904864-trifluoromethylphenylpropionic acidAKOS010488643

Show more names

Benzeneacetic acid, α-methyl-4-(trifluoromethyl)-

AT30805[4-(trifluoromethyl)phenyl]propanoic acidSY1616852-(4-(Trifluoromethyl)phenyl)propanoicacid2-(4-[Trifluoromethyl]phenyl)propionic acidCS-02357042-[4-(trifluoromethyl)-phenyl]-propionic acidEN300-160152

Database identifiers

CAS: 134904-86-2
PubChem CID: 10242484
EC Number: 828-432-2
Nikkaji: J427.875E

Properties

Computed structural properties

XLogP: 2.8
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: 229

Physicochemical properties

Boiling point: 270.8 · 270.8±35.0 °C(Predicted)
Density: 1.301 · 1.301±0.06 g/cm3(Predicted)
pka: 4.06 · 4.06±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501