4-nitro-2λ4,1,3-benzothiadiazole

• ChemBase ID: 251162
• Molecular Formular: C6H3N3O2S
• Molecular Mass: 181.17192
• Monoisotopic Mass: 180.99459735
• SMILES: s1nc2c([N+](=O)[O-])cccc2n1
• 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-2λ^4,1,3-benzothiadiazole
• IUPAC Traditional name: 4-nitro-2λ^4,1,3-benzothiadiazole
• Synonyms: 4-nitro-2$l^{4},1,3-benzothiadiazole

Database IDs

• MDL Number: MFCD00461207
• PubChem SID: 164307072
• PubChem CID: 81062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9402764
• LogD (pH = 7.4): 2.9402764
• Log P: 2.9402764
• Molar Refractivity: 47.3995 cm^3
• Polarizability: 16.305288 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%