methyl 2-[2-(chloromethyl)phenyl]acetate

• ChemBase ID: 242115
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(Cc1c(CCl)cccc1)OC
• Canonical SMILES: COC(=O)Cc1ccccc1CCl
• InChI: InChI=1S/C10H11ClO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6-7H2,1H3
• InChIKey: MKQGUCPIBZQIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(chloromethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[2-(chloromethyl)phenyl]acetate
• Synonyms: methyl 2-[2-(chloromethyl)phenyl]acetate

Database IDs

• MDL Number: MFCD09832998
• PubChem SID: 164298025
• PubChem CID: 9855748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3441303
• LogD (pH = 7.4): 2.3441303
• Log P: 2.3441303
• Molar Refractivity: 52.0016 cm^3
• Polarizability: 20.283115 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%