chloromethyl 2-methylpropanoate

• ChemBase ID: 247682
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: C(=O)(OCCl)C(C)C
• Canonical SMILES: ClCOC(=O)C(C)C
• InChI: InChI=1S/C5H9ClO2/c1-4(2)5(7)8-3-6/h4H,3H2,1-2H3
• InChIKey: ILUWVORABZTBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl 2-methylpropanoate
• IUPAC Traditional name: chloromethyl 2-methylpropanoate
• Synonyms: chloromethyl 2-methylpropanoate

Database IDs

• MDL Number: MFCD16038293
• PubChem SID: 164303592
• PubChem CID: 9989325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7798275
• LogD (pH = 7.4): 1.7798275
• Log P: 1.7798275
• Molar Refractivity: 31.2536 cm^3
• Polarizability: 12.619555 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%