2-isocyano-2-methylpropane hydrochloride

• ChemBase ID: 809011
• Molecular Formular: C5H10ClN
• Molecular Mass: 119.5926
• Monoisotopic Mass: 119.05017701
• SMILES: Cl.CC(C)(C)[N+]#[C-]
• Canonical SMILES: CC([N+]#[C-])(C)C.Cl
• InChI: InChI=1S/C5H9N.ClH/c1-5(2,3)6-4;/h1-3H3;1H
• InChIKey: FSAYQEBTZIYRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyano-2-methylpropane hydrochloride
• IUPAC Traditional name: tert-butyl isocyanide hydrochloride
• Synonyms: 2-ISOCYANO-2-METHYLPROPANE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 16.183996
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.90444934
• LogD (pH = 7.4): -0.90444934
• Log P: -0.90444934
• Molar Refractivity: 35.3172 cm^3
• Polarizability: 10.279807 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%