4-(chloromethyl)phenyl propanoate

• ChemBase ID: 237004
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(Oc1ccc(cc1)CCl)CC
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)CCl
• InChI: InChI=1S/C10H11ClO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: BHUMEAVCUVGUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)phenyl propanoate
• IUPAC Traditional name: 4-(chloromethyl)phenyl propanoate
• Synonyms: 4-(chloromethyl)phenyl propanoate

Database IDs

• MDL Number: MFCD22196655
• PubChem SID: 164292914
• PubChem CID: 53682809

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: 20.264652 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%