2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetic acid

HCID 2737592

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Basic information

CAS: 195447-80-4
Standard SMILES: O=C(O)Cc1ccc(F)cc1C(F)(F)F
InChIKey: BMUFUJMVNODTAD-UHFFFAOYSA-N
Molecular formula: C9H6F4O2
Average molar mass: 222.14 g/mol
Monoisotopic mass: 222.03039231

Names & identifiers

Preferred name: 2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetic acid
IUPAC: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid
English name: 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
Molecular formula: C9H6F4O2
Molecular weight: 222.14

Names & synonyms

2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetic acid2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic Acid4-Fluoro-2-(trifluoromethyl)benzeneacetic acidRefChem:457623671-114-1195447-80-44-Fluoro-2-(trifluoromethyl)phenylacetic acidMFCD00061189[4-fluoro-2-(trifluoromethyl)phenyl]acetic acidBenzeneacetic acid, 4-fluoro-2-(trifluoromethyl)-2-(4-Fluoro-2-(trifluoromethyl)phenyl)aceticacidSCHEMBL892786

Show more names

RARECHEM AL BO 0505complement component 92-(4-Fluoro-2-(trifluoromethyl)4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID(2-Trifluoromethyl-4-fluorophenyl)acetic acid4-Fluoro-2-(trifluoromethyl)phenylaceticacid98%4-Fluoro-2-(trifluoromethyl)phenylacetic acid 98%2-(Carboxymethyl)-5-fluorobenzotrifluoride, 2-(Carboxymethyl)-alpha,alpha,alpha,5-tetrafluorotoluene

DTXSID10372164CK1030SBB064733AKOS005258304PS-7830SY227789CS-00604244-Fluoro-2-(trifluoromethyl)phenyl acetic acid

Database identifiers

CAS: 195447-80-4
PubChem CID: 2737592
DTXSID: DTXSID10372164
EC Number: 671-114-1

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 51 · 51-55 °C(lit.)
Boiling point: 248 ℃ · 248℃
Density: 1.436 · 1.436
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid
InChI: InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey: BMUFUJMVNODTAD-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)=CC(=CC=C1CC(=O)O)F
CAS DataBase Reference: 195447 · 195447-80-4(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: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.