ethyl 4-(benzyloxy)benzoate

• ChemBase ID: 58573
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1cc(ccc1C(=O)OCC)OCc1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H16O3/c1-2-18-16(17)14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
• InChIKey: UMOKJIWMQFEFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(benzyloxy)benzoate
• IUPAC Traditional name: ethyl 4-(benzyloxy)benzoate
• Synonyms: Ethyl 4-(benzyloxy)benzoate; 4-(Benzyloxy)benzoic acid ethyl ester; Ethyl 4-(benzyloxy)benzoate; 4-(苄氧基)苯甲酸乙酯

Database IDs

• CAS Number: 56441-55-5
• MDL Number: MFCD00174341
• PubChem SID: 162063336
• PubChem CID: 191414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9003327
• LogD (pH = 7.4): 3.9003327
• Log P: 3.9003327
• Molar Refractivity: 73.9077 cm^3
• Polarizability: 28.696302 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%