(1-isocyanoethyl)benzene

• ChemBase ID: 799641
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1(ccccc1)C(C)[N+]#[C-]
• Canonical SMILES: CC(c1ccccc1)[N+]#[C-]
• InChI: InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3
• InChIKey: KCCAPMXVCPVFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isocyanoethyl)benzene
• IUPAC Traditional name: (1-isocyanoethyl)benzene
• Synonyms: (1-isocyanoethyl)benzene

Database IDs

• CAS Number: 17329-20-3

CALCULATED PROPERTIES

• Acid pKa: 16.127104
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.18263914
• LogD (pH = 7.4): 0.18263914
• Log P: 0.18263914
• Molar Refractivity: 50.543 cm^3
• Polarizability: 16.221334 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%