2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 164241
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1cc(cc(c1O)C(=O)CCl)F
• Canonical SMILES: Oc1ccc(cc1C(=O)CCl)F
• InChI: InChI=1S/C8H6ClFO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• InChIKey: MXQGROLAGNLEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 2-Chloro-1-(5-fluoro-2-hydroxyphenyl)ethanone; 2-Chloro-5'-fluoro-2'-hydroxy-acetophenone; 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

Database IDs

• CAS Number: 2002-75-7
• MDL Number: MFCD11857873
• PubChem SID: 162258376
• PubChem CID: 39870790

CALCULATED PROPERTIES

• Acid pKa: 9.792845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5573518
• LogD (pH = 7.4): 2.5556324
• Log P: 2.5573738
• Molar Refractivity: 43.4113 cm^3
• Polarizability: 16.304964 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C366360

(+)-Nebivolol intermediate.