5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

• ChemBase ID: 67533
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: C1(=O)CCCc2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C11H9NO/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13/h4-6H,1-3H2
• InChIKey: FGWRKZJKRYCDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• IUPAC Traditional name: 5-oxo-7,8-dihydro-6H-naphthalene-2-carbonitrile
• Synonyms: 6-Cyano-1-tetralone; 5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

Database IDs

• CAS Number: 90401-84-6
• MDL Number: MFCDN/A2179289; MFCD02179289
• PubChem SID: 162033268
• PubChem CID: 10899132

CALCULATED PROPERTIES

• Acid pKa: 16.54784
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1372209
• LogD (pH = 7.4): 2.1372209
• Log P: 2.1372209
• Molar Refractivity: 50.0483 cm^3
• Polarizability: 18.842714 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%