3-[3-bromo-4-(hydroxymethyl)phenyl]benzoic acid

• ChemBase ID: 297929
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1cc(cc(c1)C(=O)O)c1ccc(c(c1)Br)CO
• Canonical SMILES: OCc1ccc(cc1Br)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-13-7-10(4-5-12(13)8-16)9-2-1-3-11(6-9)14(17)18/h1-7,16H,8H2,(H,17,18)
• InChIKey: DCQCIGJJVFETBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-bromo-4-(hydroxymethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[3-bromo-4-(hydroxymethyl)phenyl]benzoic acid
• Synonyms: 3'-Bromo-4'-methoxybiphenyl-3-carboxylic acid; 3'-溴-4'-甲氧基联苯-3-羧酸

Database IDs

• MDL Number: MFCD15143539
• PubChem SID: 180683460
• PubChem CID: 73995285

CALCULATED PROPERTIES

• Acid pKa: 3.9981556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7682043
• LogD (pH = 7.4): 0.11933
• Log P: 3.2794569
• Molar Refractivity: 72.8891 cm^3
• Polarizability: 28.770054 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%