4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 290069
• Molecular Formular: C15H10FNO2
• Molecular Mass: 255.2438032
• Monoisotopic Mass: 255.06955679
• SMILES: N#Cc1ccc(C(=O)c2ccc(F)cc2)c(CO)c1
• Canonical SMILES: OCc1cc(C#N)ccc1C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H10FNO2/c16-13-4-2-11(3-5-13)15(19)14-6-1-10(8-17)7-12(14)9-18/h1-7,18H,9H2
• InChIKey: GDOCLIOVHKLEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile
• Synonyms: 4-(4-Fluorobenzoyl)-3-(hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 260371-16-2
• PubChem SID: 180675600
• PubChem CID: 10945002

CALCULATED PROPERTIES

• Acid pKa: 14.55301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6640472
• LogD (pH = 7.4): 2.6640472
• Log P: 2.6640472
• Molar Refractivity: 69.3874 cm^3
• Polarizability: 25.924744 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%