4-(2-hydroxypropan-2-yl)benzonitrile

• ChemBase ID: 242778
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#Cc1ccc(C(O)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3
• InChIKey: FJDCEKDPEOIGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxypropan-2-yl)benzonitrile
• IUPAC Traditional name: 4-(2-hydroxypropan-2-yl)benzonitrile
• Synonyms: 4-(2-hydroxypropan-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD00096234
• PubChem SID: 164298688
• PubChem CID: 589557

CALCULATED PROPERTIES

• Acid pKa: 14.533229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.759144
• LogD (pH = 7.4): 1.759144
• Log P: 1.759144
• Molar Refractivity: 47.6525 cm^3
• Polarizability: 18.296598 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%