2-(4-Fluorobenzoyl)benzoic acid

HCID 82099CAS 7649-92-5

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Basic information

Standard SMILES: O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
Molecular formula: C14H9FO3
Average molar mass: 244.22 g/mol
Monoisotopic mass: 244.05357237

Names & identifiers

Preferred name: 2-(4-Fluorobenzoyl)benzoic acid
IUPAC: 2-(4-fluorobenzoyl)benzoic acid
English name: 2-(4-Fluorobenzoyl)benzoic acid
Molecular formula: C14H9FO3
Molecular weight: 244.22

Names & synonyms

2-(4-Fluorobenzoyl)benzoic acid7649-92-5EINECS 231-604-4NSC 111165DTXSID40227294RefChem:84400DTXCID40149785231-604-4MFCD000024732-(4-fluorobenzoyl)-benzoic acidNSC1111652-(4-Fluorophenyl)carbonylbenzoic Acid

Show more names

BUTTPARK 121\15-832-(P-FLUOROBENZOYL)BENZOIC ACIDBenzoic acid, 2-(4-fluorobenzoyl)-2-(4-Fluorobenzoyl)benzoic acid 97%4-Fluorobenzophenone-2'-carboxylic acid[2-fluoro-3-(hydroxymethyl)phenyl]methanolJRH-05404, 2-(4-Fluorobenzoyl)-benzoic acid, 97%

CHEMBL821152-[(4-fluorophenyl)carbonyl]benzoic acidWL3Maybridge1_003112Oprea1_727821SCHEMBL503678orb30306552-(4-Fluorobenzoyl)benzoicacid

Database identifiers

CAS: 7649-92-5
PubChem CID: 82099
DTXSID: DTXSID40227294
ChEMBL: CHEMBL82115
EC Number: 231-604-4
Nikkaji: J307.493E

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 321

Physicochemical properties

Melting point: 138 · 138-140 °C (lit.)
form: solid
InChI: 1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1C(=O)c2ccc(F)cc2
CAS DataBase Reference: 7649 · 7649-92-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2918300090 · 2918300090
Storage Class: 11 · 11 - Combustible Solids

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2918300090
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 2 items

Uses2-(4-Fluorobenzoyl)benzoic acid was used to prepare starting material for the synthesis of 9-fluoro-7H-benz(de)anthracene-7-one. It was used as starting reagent for the synthesis of Heparan sulfate glycosaminoglycans (HSGAG)-mimetic compounds.

General Description2-(4-Fluorobenzoyl)benzoic acid on nitration with fuming HNO3 yields 2-(4-fluoro-3-nitrobenzoyl)benzoic acid.