4-isocyanato-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 76295
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1c(c(c(o1)C)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)noc1C
• InChI: InChI=1S/C6H6N2O2/c1-4-6(7-3-9)5(2)10-8-4/h1-2H3
• InChIKey: JJQYAGYVYNMYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-isocyanato-3,5-dimethyl-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-isocyanatoisoxazole; 3,5-Dimethyl-4-isocyanato-1,2-oxazole; 3,5-Dimethylisoxazole-4-yl isocyanate 97%

Database IDs

• CAS Number: 131825-41-7
• MDL Number: MFCD00119910
• PubChem SID: 162041201
• PubChem CID: 2736266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5782743
• LogD (pH = 7.4): 0.5782783
• Log P: 0.57827836
• Molar Refractivity: 36.3132 cm^3
• Polarizability: 12.272395 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon