2-(1-isocyanatoethyl)-5-methylfuran

• ChemBase ID: 279229
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(oc(cc1)C)C(N=C=O)C
• Canonical SMILES: CC(c1ccc(o1)C)N=C=O
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-8(11-6)7(2)9-5-10/h3-4,7H,1-2H3
• InChIKey: QSNHNVBWHPEEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-isocyanatoethyl)-5-methylfuran
• IUPAC Traditional name: 2-(1-isocyanatoethyl)-5-methylfuran
• Synonyms: 2-(1-isocyanatoethyl)-5-methylfuran

Database IDs

• MDL Number: MFCD18269766
• PubChem SID: 164335139
• PubChem CID: 54595203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3582366
• LogD (pH = 7.4): 1.3582366
• Log P: 1.3582366
• Molar Refractivity: 39.9102 cm^3
• Polarizability: 15.004384 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%