2-chloro-1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 278921
• Molecular Formular: C10H10ClFO
• Molecular Mass: 200.6372032
• Monoisotopic Mass: 200.04042084
• SMILES: c1(cc(c(c(c1)C)F)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C10H10ClFO/c1-6-3-8(9(13)5-11)4-7(2)10(6)12/h3-4H,5H2,1-2H3
• InChIKey: JOYMXRQJCIZXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-fluoro-3,5-dimethylphenyl)ethanone
• Synonyms: 2-chloro-1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD20233553
• PubChem SID: 164334831
• PubChem CID: 54595040

CALCULATED PROPERTIES

• Acid pKa: 15.482672
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2377818
• LogD (pH = 7.4): 3.2377818
• Log P: 3.2377818
• Molar Refractivity: 51.5128 cm^3
• Polarizability: 19.126274 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%