5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate

Base Information

• Chemical Name: 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate
• CAS No.: 306934-97-4
• Molecular Formula: C11H8 N2 O S
• Molecular Weight: 216.26
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80379842
• Mol file: 306934-97-4.mol

Synonyms:306934-97-4;5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate;4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole;4-isothiocyanato-5-methyl-3-phenylisoxazole;5-METHYL-3-PHENYL-4-ISOXAZOLylisoTHIOCYANATE;Isoxazole, 4-isothiocyanato-5-methyl-3-phenyl-;SCHEMBL5431677;DTXSID80379842;KNEFMNKZFBOMNG-UHFFFAOYSA-N;MFCD02681976;FT-0620630;4-isothiocyanato-5-methyl-3-phenyl-isoxazole;A820499;J-517783

Chemical Property of 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate

Chemical Property:

• Vapor Pressure: 3.52E-06mmHg at 25°C
• Melting Point: 73 °C
• Boiling Point: 397.9°Cat760mmHg
• PKA: -4.63±0.50(Predicted)
• Flash Point: 194.4°C
• PSA: 70.48000
• Density: 1.22g/cm³
• LogP: 3.38430
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.03573406
• Heavy Atom Count: 15
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: Xn:Harmful
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)N=C=S