3-(chloromethyl)phenyl propanoate

• ChemBase ID: 237007
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(Oc1cc(CCl)ccc1)CC
• Canonical SMILES: CCC(=O)Oc1cccc(c1)CCl
• InChI: InChI=1S/C10H11ClO2/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
• InChIKey: FMWZTRAMXVTDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196656
• PubChem SID: 164292917
• PubChem CID: 71755836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8682847
• LogD (pH = 7.4): 2.8682847
• Log P: 2.8682847
• Molar Refractivity: 51.6842 cm^3
• Polarizability: 20.264688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%