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

• ChemBase ID: 297936
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)CO
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)CO
• InChI: InChI=1S/C15H14O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9,16H,10H2,1H3
• InChIKey: VKZMIOMZIBDFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 729-17-9
• MDL Number: MFCD01122234
• PubChem SID: 180683467
• PubChem CID: 10900798

CALCULATED PROPERTIES

• Acid pKa: 14.98803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8565984
• LogD (pH = 7.4): 2.8565984
• Log P: 2.8565984
• Molar Refractivity: 70.0354 cm^3
• Polarizability: 28.169497 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%