ethyl 2-isocyanato-2-methylpropanoate

• ChemBase ID: 246035
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=NC(C(=O)OCC)(C)C)=O
• Canonical SMILES: CCOC(=O)C(N=C=O)(C)C
• InChI: InChI=1S/C7H11NO3/c1-4-11-6(10)7(2,3)8-5-9/h4H2,1-3H3
• InChIKey: LBEMMTLYTQZOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanato-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-isocyanato-2-methylpropanoate
• Synonyms: ethyl 2-isocyanato-2-methylpropanoate

Database IDs

• MDL Number: MFCD19347173
• PubChem SID: 164301945
• PubChem CID: 21709191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93959594
• LogD (pH = 7.4): 0.93959594
• Log P: 0.93959594
• Molar Refractivity: 38.1477 cm^3
• Polarizability: 14.967497 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.652

Product Information

• Purity: 95%