methyl 4-[3-bromo-4-(hydroxymethyl)phenyl]benzoate

• ChemBase ID: 297930
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)Br)CO
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)Br)CO
• InChI: InChI=1S/C15H13BrO3/c1-19-15(18)11-4-2-10(3-5-11)12-6-7-13(9-17)14(16)8-12/h2-8,17H,9H2,1H3
• InChIKey: PHQADXPTVCLBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-bromo-4-(hydroxymethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[3-bromo-4-(hydroxymethyl)phenyl]benzoate
• Synonyms: 3'-Bromo-4'-methoxybiphenyl-4-carboxylic acid methyl ester; Methyl 3'-bromo-4'-methoxybiphenyl-4-carboxylate; 3'-溴-4'-甲氧基联苯-4-羧酸甲酯

Database IDs

• MDL Number: MFCD16294532
• PubChem SID: 180683461
• PubChem CID: 73995286

CALCULATED PROPERTIES

• Acid pKa: 14.7709675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.625351
• LogD (pH = 7.4): 3.625351
• Log P: 3.625351
• Molar Refractivity: 77.6582 cm^3
• Polarizability: 30.843729 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%