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

• ChemBase ID: 79307
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
• InChIKey: BKRIRZXWWALTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(methoxycarbonyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[4-(methoxycarbonyl)phenyl]benzoate
• Synonyms: dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate; Dimethyl biphenyl-4,4′-dicarboxylate; 联苯二甲酸二甲酯

Database IDs

• CAS Number: 792-74-5
• EC Number: 212-341-4
• MDL Number: MFCD00017201
• Beilstein Number: 2055852
• PubChem SID: 24867406; 162044070
• PubChem CID: 13099

CALCULATED PROPERTIES

• H Acceptors: 2
• 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: 30.114 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3O2CC6H4C6H4CO2CH3

DETAILS

Sigma Aldrich - 437905

Packaging
50 g in glass bottle