chloromethyl butanoate

• ChemBase ID: 77825
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: O(C(=O)CCC)CCl
• Canonical SMILES: CCCC(=O)OCCl
• InChI: InChI=1S/C5H9ClO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3
• InChIKey: BDPZFQLKFUONAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl butanoate
• IUPAC Traditional name: chloromethyl butanoate
• Synonyms: Chloromethyl butyrate; Chloromethyl butanoate

Database IDs

• CAS Number: 33657-49-7
• MDL Number: MFCD00216961
• PubChem SID: 162042678
• PubChem CID: 2725008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6814098
• LogD (pH = 7.4): 1.6814098
• Log P: 1.6814098
• Molar Refractivity: 31.2801 cm^3
• Polarizability: 12.619555 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/745mm
• Flash Point: 55°C
• Density: 1.074

Safety Information

• Storage Warning: Corrosive/Flammable