4-phenylbenzoic acid

• ChemBase ID: 90054
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: OC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
• InChIKey: NNJMFJSKMRYHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzoic acid
• IUPAC Traditional name: 4-phenylbenzoic acid
• Synonyms: Biphenyl-4-carboxylic acid; 4-CARBOXYDIPHENYL; [1,1'-biphenyl]-4-carboxylic acid; 4-Phenylbenzoic acid; Biphenyl-4-carboxylic acid 98%; 4-苯基苯甲酸; 联苯-4-羧酸

Database IDs

• CAS Number: 92-92-2
• EC Number: 202-203-1
• MDL Number: MFCD00002553
• Beilstein Number: 973519
• PubChem SID: 24848642; 24891723; 162076909
• PubChem CID: 66724

CALCULATED PROPERTIES

• Acid pKa: 4.0718145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8373866
• LogD (pH = 7.4): 0.16161187
• Log P: 3.278054
• Molar Refractivity: 58.4504 cm^3
• Polarizability: 23.642805 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225 °C; 220-225 °C(lit.); 223-227°C; 224-226°C

Safety Information

• Storage Warning: Irritant
• RTECS: DV1925100
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:22
• Safety Statements: 26-37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ALB(213), BAD(572)

Product Information

• Purity: ≥95% (T); 95%; 97%; 98%
• Grade: technical
• Linear Formula: C6H5C6H4CO2H

DETAILS

MP Biomedicals - 05205810

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B34729

Packaging
25, 100 g in poly bottle