2-isocyanato-3-methylfuran

• ChemBase ID: 101368
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1(N=C=O)c(cco1)C
• Canonical SMILES: O=C=Nc1occc1C
• InChI: InChI=1S/C6H5NO2/c1-5-2-3-9-6(5)7-4-8/h2-3H,1H3
• InChIKey: OMYDOMPNLAYEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-3-methylfuran
• IUPAC Traditional name: 2-isocyanato-3-methylfuran
• Synonyms: 2-isocyanato-3-methylfuran

Database IDs

• CAS Number: 921938-67-2
• MDL Number: MFCD09879906
• PubChem SID: 162086844
• PubChem CID: 24229549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6257594
• LogD (pH = 7.4): 1.6257594
• Log P: 1.6257594
• Molar Refractivity: 31.9379 cm^3
• Polarizability: 11.340379 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%; 97%