1,1,1-trichloropropan-2-yl propanoate

• ChemBase ID: 85329
• Molecular Formular: C6H9Cl3O2
• Molecular Mass: 219.49346
• Monoisotopic Mass: 217.96681257
• SMILES: O(C(C(Cl)(Cl)Cl)C)C(=O)CC
• Canonical SMILES: CCC(=O)OC(C(Cl)(Cl)Cl)C
• InChI: InChI=1S/C6H9Cl3O2/c1-3-5(10)11-4(2)6(7,8)9/h4H,3H2,1-2H3
• InChIKey: VXRBEUCXWCLGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloropropan-2-yl propanoate
• IUPAC Traditional name: 1,1,1-trichloropropan-2-yl propanoate
• Synonyms: 2,2,2-trichloro-1-methylethyl propionate

Database IDs

• MDL Number: MFCD01571057
• PubChem SID: 162072445
• PubChem CID: 546268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6148152
• LogD (pH = 7.4): 2.6148152
• Log P: 2.6148152
• Molar Refractivity: 46.413 cm^3
• Polarizability: 18.311386 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true