2-methylphenyl benzoate

• ChemBase ID: 291861
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: Cc1ccccc1OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccccc1C
• InChI: InChI=1S/C14H12O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3
• InChIKey: YPMKPCAILYDVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylphenyl benzoate
• IUPAC Traditional name: 2-methylphenyl benzoate
• Synonyms: o-Tolyl benzoate; Benzoic acid o-tolyl ester; o-Tolyl benzoate; 邻甲苯基苯甲酸酯

Database IDs

• CAS Number: 617-02-7
• EC Number: 210-501-8
• MDL Number: MFCD00041330
• Beilstein Number: 1873222
• PubChem SID: 180677392
• PubChem CID: 69231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1481028
• LogD (pH = 7.4): 4.1481028
• Log P: 4.1481028
• Molar Refractivity: 62.9021 cm^3
• Polarizability: 24.254345 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172°C/11mm
• Density: 1.091
• Refractive Index: 1.5700

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 99%