3-(2-hydroxynaphthalen-1-yl)propanenitrile

• ChemBase ID: 34325
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1ccc2c(c1)c(c(cc2)O)CCC#N
• Canonical SMILES: N#CCCc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C13H11NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13(12)15/h1-2,4-5,7-8,15H,3,6H2
• InChIKey: KMFUGGDHCILVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxynaphthalen-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-hydroxynaphthalen-1-yl)propanenitrile
• Synonyms: 3-(2-Hydroxy-1-naphthyl)propanenitrile

Database IDs

• CAS Number: 14233-73-9
• MDL Number: MFCD10037626
• PubChem SID: 160997632
• PubChem CID: 221832

CALCULATED PROPERTIES

• Acid pKa: 9.128436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7993217
• LogD (pH = 7.4): 2.791432
• Log P: 2.799423
• Molar Refractivity: 59.377 cm^3
• Polarizability: 23.854496 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false