1,2,3,4-tetrahydronaphthalene-1-carbonitrile

• ChemBase ID: 254598
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: N#CC1c2c(CCC1)cccc2
• Canonical SMILES: N#CC1CCCc2c1cccc2
• InChI: InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6H2
• InChIKey: HMRIXHRQNXHLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1-carbonitrile
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1-carbonitrile
• Synonyms: 1,2,3,4-tetrahydronaphthalene-1-carbonitrile; 1-cyano-1,2,3,4-tetrahydroNaphthalene

Database IDs

• CAS Number: 56536-96-0
• MDL Number: MFCD08703294
• PubChem SID: 164310508
• PubChem CID: 10953780

CALCULATED PROPERTIES

• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.12852
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7061934
• LogD (pH = 7.4): 2.7061934
• Log P: 2.7061934
• Molar Refractivity: 48.7594 cm^3
• Polarizability: 18.585827 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%; 97%