3-isocyanatopentane

• ChemBase ID: 258099
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(=NC(CC)CC)=O
• Canonical SMILES: CCC(N=C=O)CC
• InChI: InChI=1S/C6H11NO/c1-3-6(4-2)7-5-8/h6H,3-4H2,1-2H3
• InChIKey: MJTTZPPXKNHJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatopentane
• IUPAC Traditional name: 3-isocyanatopentane
• Synonyms: 3-isocyanatopentane

Database IDs

• MDL Number: MFCD09948655
• PubChem SID: 164314009
• PubChem CID: 22102267

CALCULATED PROPERTIES

• Molar Refractivity: 31.5536 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7758082
• LogD (pH = 7.4): 1.7758082
• Log P: 1.7758082

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 1.027

Product Information

• Purity: 95%