2-isocyanatopropane

• ChemBase ID: 27638
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C(=NC(C)C)=O
• Canonical SMILES: CC(N=C=O)C
• InChI: InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
• InChIKey: GSLTVFIVJMCNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatopropane
• IUPAC Traditional name: propane, 2-isocyanato-
• Synonyms: 2-Isocyanatopropane

Database IDs

• CAS Number: 1795-48-8
• MDL Number: MFCD00002037
• PubChem SID: 160990945
• PubChem CID: 61277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73076344
• LogD (pH = 7.4): 0.73076344
• Log P: 0.73076344
• Molar Refractivity: 22.5056 cm^3
• Polarizability: 8.610643 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C
• Density: 0.868
• Refractive Index: 1.3840

Safety Information

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