1-isocyanato-2-methylpropane

• ChemBase ID: 35922
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C(=NCC(C)C)=O
• Canonical SMILES: CC(CN=C=O)C
• InChI: InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
• InChIKey: NNZVKALEGZPYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methylpropane
• IUPAC Traditional name: 1-isocyanato-2-methylpropane
• Synonyms: 1-Isocyanato-2-methylpropane

Database IDs

• CAS Number: 1873-29-6
• MDL Number: MFCD00036022
• PubChem SID: 160999229
• PubChem CID: 61281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2016836
• LogD (pH = 7.4): 1.2016836
• Log P: 1.2016836
• Molar Refractivity: 27.0824 cm^3
• Polarizability: 10.442083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C

Safety Information

• Storage Warning: TOXIC BY INHALATION, LACHRYMATOR, FLAMMABLE
• TSCA Listed: false