2-hydroxy-4-(propan-2-yl)benzonitrile

• ChemBase ID: 804726
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(c(cc(cc1)C(C)C)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1O)C(C)C
• InChI: InChI=1S/C10H11NO/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,12H,1-2H3
• InChIKey: HYHHIEDVCXUQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(propan-2-yl)benzonitrile
• IUPAC Traditional name: 2-hydroxy-4-isopropylbenzonitrile
• Synonyms: 2-HYDROXY-4-ISOPROPYLBENZONITRILE

Database IDs

• CAS Number: 862088-21-9

CALCULATED PROPERTIES

• Acid pKa: 8.148315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7698178
• LogD (pH = 7.4): 2.7000082
• Log P: 2.7707858
• Molar Refractivity: 47.9513 cm^3
• Polarizability: 18.210361 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%