2-methoxyphenyl benzoate

• ChemBase ID: 89105
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1c(cccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: COc1ccccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: IZYQCDNLUPLXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyphenyl benzoate
• IUPAC Traditional name: guaiacol benzoate
• Synonyms: 2-(Benzoyloxy)anisole; 2-[(Phenylcarbonyl)oxy]anisole; Guaiacol benzoate; 2-Methoxyphenyl benzoate; Benzoic acid 2-methoxyphenyl ester; 2-Methoxyphenyl benzoate; GUAIACYL BENZOATE; 2-甲氧基苯基 苯甲酸酯

Database IDs

• CAS Number: 531-37-3
• EC Number: 208-507-0
• MDL Number: MFCD00017153
• Beilstein Number: 2053178
• PubChem SID: 162075990
• PubChem CID: 68272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.47701
• LogD (pH = 7.4): 3.47701
• Log P: 3.47701
• Molar Refractivity: 64.3241 cm^3
• Polarizability: 24.99552 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 57-64°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05209459

MP Biomedicals Rare Chemical collection