3-phenylbenzoic acid

• ChemBase ID: 24701
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: C(=O)(c1cc(c2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
• InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbenzoic acid
• IUPAC Traditional name: biphenyl-3-carboxylic acid
• Synonyms: Biphenyl-3-carboxylic acid; 3-Phenylbenzoic acid; Biphenyl-3-carboxylic acid 98+%; Biphenyl-3-carboxylic acid; 1,1'-Biphenyl-3-carboxylic acid; 联苯-3-羧酸

Database IDs

• CAS Number: 716-76-7
• MDL Number: MFCD00045846
• PubChem SID: 160988008
• PubChem CID: 12854

CALCULATED PROPERTIES

• Acid pKa: 3.9986975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7673217
• LogD (pH = 7.4): 0.11823745
• Log P: 3.278054
• Molar Refractivity: 58.4504 cm^3
• Polarizability: 23.642096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C; 164-168°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 53-26-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C13H10O2

DETAILS

Sigma Aldrich - 715204

Packaging
1, 5 g in poly bottle