3-(1-isocyanatoethyl)-2,5-dimethylfuran

• ChemBase ID: 279411
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(c(oc(c1)C)C)C(N=C=O)C
• Canonical SMILES: CC(c1cc(oc1C)C)N=C=O
• InChI: InChI=1S/C9H11NO2/c1-6-4-9(8(3)12-6)7(2)10-5-11/h4,7H,1-3H3
• InChIKey: LTUANKOTZLSCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-isocyanatoethyl)-2,5-dimethylfuran
• IUPAC Traditional name: 3-(1-isocyanatoethyl)-2,5-dimethylfuran
• Synonyms: 3-(1-isocyanatoethyl)-2,5-dimethylfuran

Database IDs

• MDL Number: MFCD18269806
• PubChem SID: 164335321
• PubChem CID: 54595275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6377968
• LogD (pH = 7.4): 1.6377968
• Log P: 1.6377968
• Molar Refractivity: 45.1824 cm^3
• Polarizability: 16.76079 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%