2-isocyanatobutane

• ChemBase ID: 27593
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C(=NC(CC)C)=O
• Canonical SMILES: CC(N=C=O)CC
• InChI: InChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
• InChIKey: DUUSMHZSZWMNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatobutane
• IUPAC Traditional name: 2-isocyanatobutane
• Synonyms: 2-Isocyanatobutane

Database IDs

• CAS Number: 15585-98-5
• MDL Number: MFCD01863680
• PubChem SID: 160990900
• PubChem CID: 550850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2532859
• LogD (pH = 7.4): 1.2532859
• Log P: 1.2532859
• Molar Refractivity: 27.0296 cm^3
• Polarizability: 10.442083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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