1-(5-fluoro-2-hydroxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 99101
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: O=C(c1cc(ccc1O)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cc1ccccc1)O
• InChI: InChI=1S/C14H11FO2/c15-11-6-7-13(16)12(9-11)14(17)8-10-4-2-1-3-5-10/h1-7,9,16H,8H2
• InChIKey: UJPHDMQSTCOYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)-2-phenylethanone
• Synonyms: 5'-Fluoro-2'-hydroxy-2-phenylacetophenone

Database IDs

• MDL Number: MFCD03094382
• PubChem SID: 162085398
• PubChem CID: 2778585

CALCULATED PROPERTIES

• Acid pKa: 9.835388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8543499
• LogD (pH = 7.4): 3.8527906
• Log P: 3.8543699
• Molar Refractivity: 63.38 cm^3
• Polarizability: 23.916397 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant