1-isocyanato-2,2-dimethylpropane

• ChemBase ID: 258191
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(=NCC(C)(C)C)=O
• Canonical SMILES: O=C=NCC(C)(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3
• InChIKey: USXSCBCCYNVIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2,2-dimethylpropane
• IUPAC Traditional name: 1-isocyanato-2,2-dimethylpropane
• Synonyms: 1-isocyanato-2,2-dimethylpropane

Database IDs

• CAS Number: 15592-29-7
• MDL Number: MFCD09941369
• PubChem SID: 164314101
• PubChem CID: 85011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5796845
• LogD (pH = 7.4): 1.5796845
• Log P: 1.5796845
• Molar Refractivity: 31.4805 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%; 98%