methyl 2-(3-cyano-2-methylphenyl)acetate

• ChemBase ID: 243520
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c(c(C#N)ccc1)C)CC(=O)OC
• Canonical SMILES: Cc1c(CC(=O)OC)cccc1C#N
• InChI: InChI=1S/C11H11NO2/c1-8-9(6-11(13)14-2)4-3-5-10(8)7-12/h3-5H,6H2,1-2H3
• InChIKey: SOROLWWIQKEHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-cyano-2-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-cyano-2-methylphenyl)acetate
• Synonyms: methyl 2-(3-cyano-2-methylphenyl)acetate

Database IDs

• MDL Number: MFCD18399116
• PubChem SID: 164299430
• PubChem CID: 71433105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1264057
• LogD (pH = 7.4): 2.1264057
• Log P: 2.1264057
• Molar Refractivity: 52.8975 cm^3
• Polarizability: 20.209915 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%