2,1,3-benzothiadiazole

• ChemBase ID: 69766
• Molecular Formular: C6H4N2S
• Molecular Mass: 136.17436
• Monoisotopic Mass: 136.00951914
• SMILES: n1snc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
• InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole
• IUPAC Traditional name: 2,1,3-benzothiadiazole
• Synonyms: 2,1,3-Benzothiadiazole; Piazthiole; 2,1,3-Benzothiadiazole; 苯并-2,1,3-噻重氮; 2,1,3-苯并噻二唑

Database IDs

• CAS Number: 273-13-2
• EC Number: 205-985-2
• MDL Number: MFCD00005809
• Beilstein Number: 112408
• PubChem SID: 162035491; 24891558; 24847807
• PubChem CID: 67502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1168747
• LogD (pH = 7.4): 2.116875
• Log P: 2.116875
• Molar Refractivity: 36.5404 cm^3
• Polarizability: 14.7899065 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 42-44 °C; 42-44 °C(lit.); 42-44°C
• Boiling Point: 206 °C(lit.); 206°C
• Flash Point: 203 °F; 95 °C; 95°C(203°F)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4N2S

DETAILS

Sigma Aldrich - B10900

Packaging
5, 25, 100 g in glass bottle