4-nitro-2,1,3-benzothiadiazole

• ChemBase ID: 111819
• Molecular Formular: C6H3N3O2S
• Molecular Mass: 181.17192
• Monoisotopic Mass: 180.99459735
• SMILES: [O-][N+](=O)c1cccc2nsnc12
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nsn2
• InChI: InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
• InChIKey: IWQKAMJGVIHECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-nitro-2,1,3-benzothiadiazole
• Synonyms: 4-NITRO-2,1,3-BENZOTHIADIAZOLE; 4-Nitropiazthiole; 4-Nitro-2,1,3-benzothiadiazole; 4-nitrobenzo[c][1,2,5]thiadiazole; 4-硝基苯并噻二唑; 4-硝基-2,1,3-苯并噻二唑

Database IDs

• CAS Number: 6583-06-8
• EC Number: 229-514-5
• MDL Number: MFCD00068050
• PubChem SID: 24897471; 162096637
• PubChem CID: 81062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.056859
• LogD (pH = 7.4): 2.056859
• Log P: 2.056859
• Molar Refractivity: 43.8651 cm^3
• Polarizability: 16.73893 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H3N3O2S

DETAILS

MP Biomedicals - 05221175

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N12104

Packaging
5, 25 g in glass bottle