ethyl 2-(1-isocyanatocyclohexyl)acetate

• ChemBase ID: 35288
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C(=NC1(CC(=O)OCC)CCCCC1)=O
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)N=C=O
• InChI: InChI=1S/C11H17NO3/c1-2-15-10(14)8-11(12-9-13)6-4-3-5-7-11/h2-8H2,1H3
• InChIKey: BPIXVGKUMJMXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-isocyanatocyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-isocyanatocyclohexyl)acetate
• Synonyms: Ethyl (1-isocyanatocyclohexyl)acetate

Database IDs

• MDL Number: MFCD08273477
• PubChem SID: 160998595
• PubChem CID: 8027186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8981178
• LogD (pH = 7.4): 1.8981178
• Log P: 1.8981178
• Molar Refractivity: 54.5437 cm^3
• Polarizability: 21.56121 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false