2-(2-carboxyphenyl)benzoic acid

• ChemBase ID: 85590
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: O=C(c1ccccc1c1ccccc1C(=O)O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: GWZCCUDJHOGOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carboxyphenyl)benzoic acid
• IUPAC Traditional name: diphenic acid
• Synonyms: Biphenyl-2,2′-dicarboxylic acid; Diphenic acid; [1,1'-Biphenyl]-2,2'-dicarboxylic acid; 2,2'-DICARBOXY DIPHENYL; 2,2'-Biphenyldicarboxylic acid; 联苯基-2,2′-二羧酸; 2,2′-联苯二甲酸; 2,2'-联苯二甲酸

Database IDs

• CAS Number: 482-05-3
• EC Number: 207-576-4
• MDL Number: MFCD00002464
• Beilstein Number: 2053625
• Merck Index: 143310
• PubChem SID: 162072706; 24866720; 24847739
• PubChem CID: 10210

CALCULATED PROPERTIES

• Acid pKa: 3.318655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7636072
• LogD (pH = 7.4): -3.703234
• Log P: 2.935637
• Molar Refractivity: 65.7066 cm^3
• Polarizability: 25.9254 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-231°C; 227-229 °C(lit.); 229-232 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: ≥95% (T); 95%; 97%
• Grade: technical
• Ignition Residue: ≤1%
• Linear Formula: 2-(HO2C)C6H4C6H4-2-(CO2H)

DETAILS

MP Biomedicals - 05207128

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126691

Packaging
25, 100 g in poly bottle