3-(chloromethyl)phenyl 2-methylpropanoate

• ChemBase ID: 237006
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(Oc1cc(CCl)ccc1)C(C)C
• Canonical SMILES: ClCc1cccc(c1)OC(=O)C(C)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)11(13)14-10-5-3-4-9(6-10)7-12/h3-6,8H,7H2,1-2H3
• InChIKey: GNWCGSCZDXVNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)phenyl 2-methylpropanoate
• IUPAC Traditional name: 3-(chloromethyl)phenyl 2-methylpropanoate
• Synonyms: 3-(chloromethyl)phenyl 2-methylpropanoate

Database IDs

• MDL Number: MFCD11616913
• PubChem SID: 164292916
• PubChem CID: 53417260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.411271
• LogD (pH = 7.4): 3.411271
• Log P: 3.411271
• Molar Refractivity: 56.2587 cm^3
• Polarizability: 22.100359 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%