methyl 3-(2-chloroacetyl)benzoate

• ChemBase ID: 243883
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=O)(c1cc(C(=O)CCl)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)CCl
• InChI: InChI=1S/C10H9ClO3/c1-14-10(13)8-4-2-3-7(5-8)9(12)6-11/h2-5H,6H2,1H3
• InChIKey: KTEVLGYXZFFPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetyl)benzoate
• IUPAC Traditional name: methyl 3-(2-chloroacetyl)benzoate
• Synonyms: methyl 3-(2-chloroacetyl)benzoate

Database IDs

• MDL Number: MFCD22628400
• PubChem SID: 164299793
• PubChem CID: 71757367

CALCULATED PROPERTIES

• Acid pKa: 15.10404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0717142
• LogD (pH = 7.4): 2.0717142
• Log P: 2.0717142
• Molar Refractivity: 53.2393 cm^3
• Polarizability: 20.360271 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%