2-fluoro-3-(4-hydroxyphenyl)benzonitrile

• ChemBase ID: 292197
• Molecular Formular: C13H8FNO
• Molecular Mass: 213.2071232
• Monoisotopic Mass: 213.0589921
• SMILES: N#Cc1c(F)c(c2ccc(O)cc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1F)c1ccc(cc1)O
• InChI: InChI=1S/C13H8FNO/c14-13-10(8-15)2-1-3-12(13)9-4-6-11(16)7-5-9/h1-7,16H
• InChIKey: XEXWPWIUOVCEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(4-hydroxyphenyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-3-(4-hydroxyphenyl)benzonitrile
• Synonyms: 2-Fluoro-4'-hydroxy-[1,1'-biphenyl]-3-carbonitrile

Database IDs

• CAS Number: 1261951-45-4
• MDL Number: MFCD18312840
• PubChem SID: 180677728
• PubChem CID: 53218554

CALCULATED PROPERTIES

• Acid pKa: 9.355581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3156438
• LogD (pH = 7.4): 3.3109493
• Log P: 3.3157039
• Molar Refractivity: 59.1131 cm^3
• Polarizability: 23.360508 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%