4-phenyl-1,2,3-thiadiazole

• ChemBase ID: 10626
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: s1nnc(c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C8H6N2S/c1-2-4-7(5-3-1)8-6-11-10-9-8/h1-6H
• InChIKey: AWPNFXRMNNPKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3-thiadiazole
• IUPAC Traditional name: 4-phenyl-1,2,3-thiadiazole
• Synonyms: 4-Phenyl-1,2,3-thiadiazole; 4-Phenyl-1,2,3-thiadiazole; 4-苯基-1,2,3-噻二唑

Database IDs

• CAS Number: 25445-77-6
• MDL Number: MFCD00087232
• Beilstein Number: 119480
• PubChem SID: 160973933
• PubChem CID: 270010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5950587
• LogD (pH = 7.4): 2.5950592
• Log P: 2.5950592
• Molar Refractivity: 45.1202 cm^3
• Polarizability: 18.211592 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C
• Boiling Point: ca 100°C/1.5mm

Safety Information

• Storage Warning: IRRITANT
• Safety Statements: 22-24/25
• TSCA Listed: false; 否

Product Information

• Purity: 98%

REFERENCES

• A convenient source of the 2-phenylethynethiolate anion upon reaction with potassium tert-butoxide: Can. J. Chem., 46, 1057 (1968), which forms thiocarbonyls with CS₂ and alkynesulfides with alkyl halides: Molecules, 1, 190 (1996). Undergoes flash vacuum pyrolysis at 500^oC to give the unstable phenylthioketene: J. Heterocycl. Chem., 12, 605 (1975).