methyl 2-chloro-3-phenylbutanoate

• ChemBase ID: 246564
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(C(=O)OC)(C(c1ccccc1)C)Cl
• Canonical SMILES: COC(=O)C(C(c1ccccc1)C)Cl
• InChI: InChI=1S/C11H13ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
• InChIKey: TVPXLYSPHBATPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-phenylbutanoate
• IUPAC Traditional name: methyl 2-chloro-3-phenylbutanoate
• Synonyms: methyl 2-chloro-3-phenylbutanoate

Database IDs

• MDL Number: MFCD16694259
• PubChem SID: 164302474
• PubChem CID: 62225465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0499556
• LogD (pH = 7.4): 3.0499556
• Log P: 3.0499556
• Molar Refractivity: 55.7505 cm^3
• Polarizability: 22.127407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%