3-(3-bromophenyl)benzoic acid

• ChemBase ID: 89582
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: OC(=O)c1cc(ccc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9BrO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: MHIAOGTWZISBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)benzoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)benzoic acid
• Synonyms: 3′-Bromobiphenyl-3-carboxylic acid; 3'-Bromo-3-carboxybiphenyl; 3-(3-Bromophenyl)benzoic acid; 3'-Bromo-[1,1'-biphenyl]-3-carboxylic acid; 3'-Bromobiphenyl-3-carboxylic acid; 3′-溴联苯-3-羧酸; 3'-溴联苯-3-羧酸

Database IDs

• CAS Number: 854237-06-2
• MDL Number: MFCD00093210
• PubChem SID: 162076457
• PubChem CID: 5105981

CALCULATED PROPERTIES

• Acid pKa: 3.9981725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5355704
• LogD (pH = 7.4): 0.88668954
• Log P: 4.046807
• Molar Refractivity: 66.0732 cm^3
• Polarizability: 26.282757 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C; 192-196°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-51; 36/37/38
• Safety Statements: 26-37; 53-26-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 96%
• Linear Formula: BrC6H4C6H4CO2H

DETAILS

Sigma Aldrich - 720062

Packaging
1 g in glass bottle