4-chloro-1-(5-fluoro-2-hydroxyphenyl)butan-1-one

• ChemBase ID: 243335
• Molecular Formular: C10H10ClFO2
• Molecular Mass: 216.6366032
• Monoisotopic Mass: 216.03533546
• SMILES: c1(C(=O)CCCCl)c(ccc(c1)F)O
• Canonical SMILES: Oc1ccc(cc1C(=O)CCCCl)F
• InChI: InChI=1S/C10H10ClFO2/c11-5-1-2-9(13)8-6-7(12)3-4-10(8)14/h3-4,6,14H,1-2,5H2
• InChIKey: SXBSEPVUQCAIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(5-fluoro-2-hydroxyphenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(5-fluoro-2-hydroxyphenyl)butan-1-one
• Synonyms: 4-chloro-1-(5-fluoro-2-hydroxyphenyl)butan-1-one

Database IDs

• MDL Number: MFCD22578647
• PubChem SID: 164299245
• PubChem CID: 67779194

CALCULATED PROPERTIES

• Acid pKa: 9.853005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0830286
• LogD (pH = 7.4): 3.081531
• Log P: 3.0830476
• Molar Refractivity: 52.8657 cm^3
• Polarizability: 19.93342 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%