methyl 4-(benzyloxy)benzoate

• ChemBase ID: 7818
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1ccc(OCc2ccccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-17-15(16)13-7-9-14(10-8-13)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: ZLLQTDQOTFCCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(benzyloxy)benzoate
• IUPAC Traditional name: methyl 4-(benzyloxy)benzoate
• Synonyms: 4-Benzyloxybenzoic acid methyl ester; Methyl 4-benzyloxybenzoate; Methyl 4-benzyloxybenzoate; 4-苄氧基苯甲酸甲酯

Database IDs

• CAS Number: 32122-11-5
• MDL Number: MFCD00017613
• Beilstein Number: 2119212
• PubChem SID: 160971125
• PubChem CID: 299810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5435247
• LogD (pH = 7.4): 3.5435247
• Log P: 3.5435247
• Molar Refractivity: 69.1591 cm^3
• Polarizability: 26.853096 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 99°C

Safety Information

• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%