methyl 3-[3-(methoxycarbonyl)phenyl]benzoate

• ChemBase ID: 245173
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(c1cc(c2cc(C(=O)OC)ccc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C16H14O4/c1-19-15(17)13-7-3-5-11(9-13)12-6-4-8-14(10-12)16(18)20-2/h3-10H,1-2H3
• InChIKey: BCRVAPBPPFMTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(methoxycarbonyl)phenyl]benzoate
• IUPAC Traditional name: methyl 3-[3-(methoxycarbonyl)phenyl]benzoate
• Synonyms: methyl 3-[3-(methoxycarbonyl)phenyl]benzoate

Database IDs

• MDL Number: MFCD09032456
• PubChem SID: 164301083
• PubChem CID: 266844

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.6274252
• LogD (pH = 7.4): 3.6274252
• Log P: 3.6274252
• Molar Refractivity: 75.2448 cm^3
• Polarizability: 30.112541 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.968

Product Information

• Purity: 95%