ethyl 4-(4-methoxyphenyl)benzoate

• ChemBase ID: 42276
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(c1ccc(c2ccc(cc2)OC)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H16O3/c1-3-19-16(17)14-6-4-12(5-7-14)13-8-10-15(18-2)11-9-13/h4-11H,3H2,1-2H3
• InChIKey: LGFDQZCUDVWAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methoxyphenyl)benzoate
• IUPAC Traditional name: ethyl 4-(4-methoxyphenyl)benzoate
• Synonyms: Ethyl 4'-methoxy[1,1'-biphenyl]-4-carboxylate; Ethyl 4'-methoxy-[1,1'-biphenyl]-4-carboxylate; Ethyl 4′-methoxy-4-biphenylcarboxylate; 4'-甲氧基-4-连苯基羧酸乙酯

Database IDs

• CAS Number: 732-80-9
• MDL Number: MFCD00671953
• PubChem SID: 162047039; 24873769
• PubChem CID: 2764348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8230848
• LogD (pH = 7.4): 3.8230848
• Log P: 3.8230848
• Molar Refractivity: 74.4313 cm^3
• Polarizability: 30.078356 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-108 °C(lit.); 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: > 95%; >95%; 90%
• Linear Formula: CH3OC6H4C6H4CO2C2H5

DETAILS

Sigma Aldrich - 514705

Packaging
5 g in glass bottle