methyl 2-(2-methylphenyl)acetate

• ChemBase ID: 302163
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1ccccc1CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccccc1C
• InChI: InChI=1S/C10H12O2/c1-8-5-3-4-6-9(8)7-10(11)12-2/h3-6H,7H2,1-2H3
• InChIKey: BLEMRRXGTKTJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(2-methylphenyl)acetate
• Synonyms: Methyl 2-methylphenylacetate; Methyl o-tolylacetate; 邻甲苯乙酸甲酯

Database IDs

• CAS Number: 40851-62-5
• MDL Number: MFCD00082780
• Beilstein Number: 2208739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2703094
• LogD (pH = 7.4): 2.2703094
• Log P: 2.2703094
• Molar Refractivity: 47.1759 cm^3
• Polarizability: 18.377321 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C/1mm
• Refractive Index: 1.5110

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%