CAS 220227-47-4 4-Fluoro-3-(trifluoromethyl)phenylacetic acid (HCID 2737593)

Substructure search Find similar structures

Basic information

CAS: 220227-47-4
Standard SMILES: O=C(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
Molecular formula: C9H6F4O2
Average molar mass: 222.14 g/mol
Monoisotopic mass: 222.03039208

Names & identifiers

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

Names & synonyms

4-Fluoro-3-(trifluoromethyl)phenylacetic acid220227-47-4DTXSID70372165RefChem:523191DTXCID30323198623-832-12-[4-fluoro-3-(trifluoromethyl)phenyl]acetic AcidMFCD000611904-Fluoro-3-(trifluoromethyl)phenylaceticacid4-fluoro-3-trifluoromethylphenylacetic acid[4-fluoro-3-(trifluoromethyl)phenyl]acetic acidAKOS005258532

Show more names

RARECHEM AL BO 05054-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETI&5-(Carboxymethyl)-2-fluorobenzotrifluoride4-Fluoro-3-(trifluoromethyl)benzeneacetic acid

PS-7829SY062429EN300-11377352-(4-fluoro-3-(trifluoromethyl)phenyl)acetic acid4-Fluoro-3-(trifluoromethyl)phenylacetic acid, 97%(4-fluoro-3-trifluorometBenzeneacetic acid, 4-fluoro-3-(trifluoromethyl)-SCHEMBL308545

Database identifiers

CAS: 220227-47-4
PubChem CID: 2737593
DTXSID: DTXSID70372165

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: 263.1 · 263.1±35.0 °C(Predicted)
Density: 1.436 · 1.436±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: crystals
pka: 4.11 · 4.11±0.10(Predicted)
color: Off-white
InChI: 1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(c1)C(F)(F)F
CAS DataBase Reference: 220227 · 220227-47-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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)

Aggregated GHS information provided per 41 reports by companies from 4 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.