4-(hydroxymethyl)naphthalene-1-carbonitrile

• ChemBase ID: 798042
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1cc2c(cc1)c(ccc2C#N)CO
• Canonical SMILES: OCc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C12H9NO/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6,14H,8H2
• InChIKey: PZKDOSHWQBLVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)naphthalene-1-carbonitrile
• IUPAC Traditional name: 4-(hydroxymethyl)naphthalene-1-carbonitrile
• Synonyms: 4-Hydroxymethyl-naphthalene-1-carbonitrile

Database IDs

• CAS Number: 79996-90-0

CALCULATED PROPERTIES

• Acid pKa: 15.077608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.051469
• LogD (pH = 7.4): 2.051469
• Log P: 2.051469
• Molar Refractivity: 55.0457 cm^3
• Polarizability: 22.181519 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%