1-chloro-2-methylpropyl propanoate

• ChemBase ID: 164358
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: C(C(=O)OC(C(C)C)Cl)C
• Canonical SMILES: CCC(=O)OC(C(C)C)Cl
• InChI: InChI=1S/C7H13ClO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3
• InChIKey: IMIXSAYOLYBZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylpropyl propanoate
• IUPAC Traditional name: 1-chloro-2-methylpropyl propanoate
• Synonyms: 1-Chloro-2-methylpropyl propionate; 1-Chloro-2-methylpropyl Propanoate; 1-Chloro-2-methylpropyl Propionate; 1-Chloroisobutyl propionate

Database IDs

• CAS Number: 58304-65-7
• PubChem SID: 162258493
• PubChem CID: 12661010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5825708
• LogD (pH = 7.4): 2.5825708
• Log P: 2.5825708
• Molar Refractivity: 40.4066 cm^3
• Polarizability: 16.264654 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - C367350

Intermediate in the preparation of Fosinopril (F727800) derivatives.

REFERENCES

• Ortmann, R. et al.; Bioorg. Med. Chem. 13, 2163 (2003)