1-isocyanato-2-methoxyethane

• ChemBase ID: 28506
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C(=NCCOC)=O
• Canonical SMILES: COCCN=C=O
• InChI: InChI=1S/C4H7NO2/c1-7-3-2-5-4-6/h2-3H2,1H3
• InChIKey: IVMHNKJWTRJTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methoxyethane
• IUPAC Traditional name: 1-isocyanato-2-methoxyethane
• Synonyms: 1-Isocyanato-2-methoxyethane

Database IDs

• CAS Number: 42170-95-6
• MDL Number: MFCD09673759
• PubChem SID: 160991813
• PubChem CID: 14405007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08959504
• LogD (pH = 7.4): -0.08959504
• Log P: -0.08959504
• Molar Refractivity: 24.3817 cm^3
• Polarizability: 9.360006 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/760mmHg
• Partition Coefficient: -0.562
• Hydrophobicity(logP): -0.196

Safety Information

• Storage Warning: TOXIC, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%