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

• ChemBase ID: 80473
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: n1c(c(c(o1)C)N=C=S)C
• Canonical SMILES: S=C=Nc1c(C)noc1C
• InChI: InChI=1S/C6H6N2OS/c1-4-6(7-3-10)5(2)9-8-4/h1-2H3
• InChIKey: VEJISXGKUSXQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-isothiocyanato-3,5-dimethyl-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-isothiocyanatoisoxazole; 3,5-Dimethyl-4-isocyanato-1,2-oxazole; 3,5-Dimethylisoxazol-4-yl isothiocyanate

Database IDs

• CAS Number: 321309-27-7
• MDL Number: MFCD02681978
• PubChem SID: 162067593
• PubChem CID: 2776152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6905433
• LogD (pH = 7.4): 1.6905478
• Log P: 1.690548
• Molar Refractivity: 44.3041 cm^3
• Polarizability: 15.54964 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C

Safety Information

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