1,1,1-trichloropropan-2-yl benzoate

• ChemBase ID: 83407
• Molecular Formular: C10H9Cl3O2
• Molecular Mass: 267.53626
• Monoisotopic Mass: 265.96681257
• SMILES: O(C(=O)c1ccccc1)C(C(Cl)(Cl)Cl)C
• Canonical SMILES: CC(C(Cl)(Cl)Cl)OC(=O)c1ccccc1
• InChI: InChI=1S/C10H9Cl3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: UOZZELCKTHEAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00100737
• PubChem SID: 162070525
• PubChem CID: 569862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.968454
• LogD (pH = 7.4): 3.968454
• Log P: 3.968454
• Molar Refractivity: 62.4566 cm^3
• Polarizability: 24.06836 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true