1-(3,4-dichlorophenyl)-3,3,3-trifluoropropan-1-one

• ChemBase ID: 261511
• Molecular Formular: C9H5Cl2F3O
• Molecular Mass: 257.0366096
• Monoisotopic Mass: 255.9669548
• SMILES: C(CC(=O)c1cc(c(cc1)Cl)Cl)(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)CC(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O/c10-6-2-1-5(3-7(6)11)8(15)4-9(12,13)14/h1-3H,4H2
• InChIKey: RTAWBKNXBDIGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3,3,3-trifluoropropan-1-one
• Synonyms: 1-(3,4-dichlorophenyl)-3,3,3-trifluoropropan-1-one

Database IDs

• MDL Number: MFCD11641914
• PubChem SID: 164317421
• PubChem CID: 15495877

CALCULATED PROPERTIES

• Acid pKa: 9.708007
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8039188
• LogD (pH = 7.4): 3.8018155
• Log P: 3.8039455
• Molar Refractivity: 51.6298 cm^3
• Polarizability: 19.28592 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%