2-phenylbenzoic acid

• ChemBase ID: 24700
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1(c(c2ccccc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,14,15)
• InChIKey: ILYSAKHOYBPSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbenzoic acid
• IUPAC Traditional name: 2-phenylbenzoic acid
• Synonyms: 2-Phenylbenzoic acid; Biphenyl-2-carboxylic acid; 2-Biphenylcarboxylic acid; 1,1'-Biphenyl-2-carboxylic acid; [1,1'-biphenyl]-2-carboxylic acid; 2-CARBOXYL DIPHENYL; Biphenyl-2-carboxylic acid; 2-苯基苯甲酸; 联苯-2-羧酸

Database IDs

• CAS Number: 947-84-2
• EC Number: 213-432-1
• MDL Number: MFCD00002463
• Beilstein Number: 974075
• PubChem SID: 24891722; 160988007; 24848637
• PubChem CID: 70357

CALCULATED PROPERTIES

• Acid pKa: 3.6807873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4606874
• LogD (pH = 7.4): -0.035057746
• Log P: 3.278054
• Molar Refractivity: 58.4504 cm^3
• Polarizability: 23.647158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 111-113 °C; 111-113 °C(lit.); 111-113°C°C
• Boiling Point: 199 °C/10 mmHg(lit.); 199°C°C/10mm; 343-344°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: purum
• Linear Formula: C6H5C6H4CO2H

DETAILS

MP Biomedicals - 05215222

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B34702

Packaging
25 g in poly bottle
5 g in glass bottle