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

• ChemBase ID: 295253
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: CC(=O)Oc1ccc(cc1)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C16H14O4/c1-11(17)20-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(18)19-2/h3-10H,1-2H3
• InChIKey: QLLMDUIBWIKULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(acetyloxy)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[4-(acetyloxy)phenyl]benzoate
• Synonyms: Biphenyl-4'4-dicarboxylic acid dimethyl ester; Dimethyl biphenyl-4,4'-dicarboxylate; 联苯-4,4-二羧酸二甲酯

Database IDs

• CAS Number: 792-74-5
• EC Number: 212-341-4
• MDL Number: MFCD00017201
• Beilstein Number: 2055852
• PubChem SID: 180680784
• PubChem CID: 20135227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.231209
• LogD (pH = 7.4): 3.231209
• Log P: 3.231209
• Molar Refractivity: 74.3519 cm^3
• Polarizability: 30.117962 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%