1-isocyanato-2-(2-methoxyethoxy)ethane

• ChemBase ID: 238122
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=NCCOCCOC)=O
• Canonical SMILES: COCCOCCN=C=O
• InChI: InChI=1S/C6H11NO3/c1-9-4-5-10-3-2-7-6-8/h2-5H2,1H3
• InChIKey: YUXNGTNNESSITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-(2-methoxyethoxy)ethane
• IUPAC Traditional name: 1-isocyanato-2-(2-methoxyethoxy)ethane
• Synonyms: 1-isocyanato-2-(2-methoxyethoxy)ethane

Database IDs

• MDL Number: MFCD18269769
• PubChem SID: 164294032
• PubChem CID: 20254109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13657054
• LogD (pH = 7.4): -0.13657054
• Log P: -0.13657054
• Molar Refractivity: 35.4252 cm^3
• Polarizability: 13.750801 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%