1-(4-fluorophenyl)-4-hydroxybutan-1-one

• ChemBase ID: 256176
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(=O)(c1ccc(cc1)F)CCCO
• Canonical SMILES: OCCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6,12H,1-2,7H2
• InChIKey: ZCDDMISRNWSZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-hydroxybutan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-hydroxybutan-1-one
• Synonyms: 1-(4-fluorophenyl)-4-hydroxybutan-1-one

Database IDs

• MDL Number: MFCD08443119
• PubChem SID: 164312086
• PubChem CID: 16769876

CALCULATED PROPERTIES

• Acid pKa: 15.511637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3820212
• LogD (pH = 7.4): 1.3820212
• Log P: 1.3820212
• Molar Refractivity: 47.8338 cm^3
• Polarizability: 18.053513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%