CAS 2251-76-5 2-(4-Fluorophenyl)-2-oxoacetic Acid (HCID 579440)

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Basic information

CAS: 2251-76-5
Standard SMILES: O=C(O)C(=O)c1ccc(F)cc1
InChIKey: YRGDGXWJSRZRAS-UHFFFAOYSA-N
Molecular formula: C8H5FO3
Average molar mass: 168.12 g/mol

Names & identifiers

Preferred name: 2-(4-Fluorophenyl)-2-oxoacetic Acid
IUPAC: 2-(4-fluorophenyl)-2-oxoacetic acid
English name: 4-Fluoro-a-oxo-benzeneacetic acid
Molecular formula: C8H5FO3
Molecular weight: 168.12

Names & synonyms

2-(4-fluorophenyl)-2-oxoacetic acid2251-76-5RefChem:457695838-704-2(4-Fluorophenyl)glyoxylic acidMFCD02250293Benzeneacetic acid, 4-fluoro-a-oxo-4-Fluoro-a-oxo-benzeneacetic acid(4-fluoro-phenyl)-oxo-acetic acid4-fluorophenyl glyoxylic acidSCHEMBL2638314-fluorobenzoyl carboxylic acid

Show more names

4-?Fluoro-?α-?oxobenzeneacetic AcidBenzeneacetic acid, 4-fluoro-α-oxo-4-Fluoro-alpha-oxobenzeneacetic acid

CAA25176(4-Fluorophenyl)(oxo)acetic acid #2-(4-fluorophenyl)-2-oxoaceticacid4-fluoro-alpha-oxo-Benzeneacetic acidAKOS003612206AB114752-(4-fluorophenyl)-2-oxo-acetic acid4-?Fluoro-?alpha-?oxobenzeneacetic Acid

Database identifiers

CAS: 2251-76-5
PubChem CID: 579440
EC Number: 838-704-2
Nikkaji: J1.256.257H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 98 · 98-100 °C
Boiling point: 113 · 113-114 °C(Press: 15 Torr)
Density: 1.403 · 1.403±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.11 · 2.11±0.54(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Fluoro-α-oxobenzeneacetic Acid is involved in preparation of aryl ketones via palladium-catalyzed decarboxylative acylation of arenes with a-oxocarboxylic acids.