4-methylnaphthalene-1-carbonitrile

• ChemBase ID: 6971
• Molecular Formular: C12H9N
• Molecular Mass: 167.20656
• Monoisotopic Mass: 167.07349929
• SMILES: c1cc2c(cc1)c(ccc2C#N)C
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H9N/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7H,1H3
• InChIKey: XDIWTJZAYBYKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnaphthalene-1-carbonitrile
• IUPAC Traditional name: 4-methylnaphthalene-1-carbonitrile
• Synonyms: 1-Cyano-4-methylnaphthalene

Database IDs

• CAS Number: 36062-93-8
• MDL Number: MFCD00079742
• PubChem SID: 160970278
• PubChem CID: 142047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.33224
• LogD (pH = 7.4): 3.33224
• Log P: 3.33224
• Molar Refractivity: 53.271 cm^3
• Polarizability: 21.567549 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%