1-(3-chloro-2-fluorophenyl)-2-methylpropan-1-one

• ChemBase ID: 248854
• Molecular Formular: C10H10ClFO
• Molecular Mass: 200.6372032
• Monoisotopic Mass: 200.04042084
• SMILES: c1(C(=O)C(C)C)c(c(Cl)ccc1)F
• Canonical SMILES: CC(C(=O)c1cccc(c1F)Cl)C
• InChI: InChI=1S/C10H10ClFO/c1-6(2)10(13)7-4-3-5-8(11)9(7)12/h3-6H,1-2H3
• InChIKey: QXMKRXIBIHJVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-2-methylpropan-1-one
• Synonyms: 1-(3-chloro-2-fluorophenyl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD20400936
• PubChem SID: 164304764
• PubChem CID: 64713083

CALCULATED PROPERTIES

• Acid pKa: 16.27574
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.521162
• LogD (pH = 7.4): 3.521162
• Log P: 3.521162
• Molar Refractivity: 50.6834 cm^3
• Polarizability: 19.342213 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%