methyl 2-(2-chlorophenyl)acetate

• ChemBase ID: 90362
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: Clc1ccccc1CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
• InChIKey: KHBWTRFWQROKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-chlorophenyl)acetate
• Synonyms: methyl 2-(2-chlorophenyl)acetate; (2-Chlorophenyl)acetic acid methyl ester; Methyl 2-chlorophenylacetate

Database IDs

• CAS Number: 57486-68-7
• MDL Number: MFCD00137445
• PubChem SID: 162077177
• PubChem CID: 93683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3609328
• LogD (pH = 7.4): 2.3609328
• Log P: 2.3609328
• Molar Refractivity: 46.9395 cm^3
• Polarizability: 18.50012 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%