α-Methyl[1,1′-biphenyl]-4-acetic acid

HCID 22810CAS 6341-72-6

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Basic information

Standard SMILES: CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Molecular formula: C15H14O2
Average molar mass: 226.275 g/mol
Monoisotopic mass: 226.09937969

Names & identifiers

Preferred name: α-Methyl[1,1′-biphenyl]-4-acetic acid
IUPAC: 2-([1,1'-Biphenyl]-4-yl)propanoic acid
English name: alpha-Methyl-4-biphenylacetic acid
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

2-([1,1'-Biphenyl]-4-yl)propanoic acid2-(4-Biphenylyl)propionic Acid(R)-2-([1,1'-biphenyl]-4-yl)propanoic acidLY-71130p-Phenylhydratropic Acidp-Phenylhydroatropic acidFlurbiprofen EP impurity AFlurbiprofen impurity A CRSFlurbiprofen EP impurity A -EFlurbiprofen axetil impurity5

Database identifiers

CAS: 6341-72-6
PubChem CID: 22810
DTXSID: DTXSID901286408
ChEMBL: CHEMBL317434
UNII: V55W126F9Y
EC Number: 642-253-5
Nikkaji: J70.022C

Properties

Physicochemical properties

Melting point: 168 · 168-169 °C
Boiling point: 388.3 · 388.3±21.0 °C(Predicted)
Density: 1.134 · 1.134±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly, Heated)
form: solid
pka: 4.34 · 4.34±0.10(Predicted)
color: White to off-white
Major Application: pharmaceutical small molecule
InChI: 1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
SMILES: OC(=O)C(C)c1ccc(cc1)c2ccccc2
FDA UNII: 55 W126F9Y · V55W126F9Y
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310-P405-P501
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · WGK 3
HS Code: 2916399000 · 2916399000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

Safety data

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2916399000
Signal word: Danger
Symbol(GHS): GHS06
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501