6-nitro-2,3-dihydro-1,3-benzothiazole-2-thione

• ChemBase ID: 107837
• Molecular Formular: C7H4N2O2S2
• Molecular Mass: 212.24886
• Monoisotopic Mass: 211.97141938
• SMILES: [O-][N+](=O)c1ccc2[nH]c(=S)sc2c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(=S)[nH]2
• InChI: InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
• InChIKey: QPOZGXKWWKLJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 6-nitro-3H-1,3-benzothiazole-2-thione
• Synonyms: 6-Nitrobenzothiazole-2-thiol; 2-Mercapto-6-nitrobenzothiazole; 2-MERCAPTO-6-NITRO BENZOTHIAZOLE; 2-巯基-6-硝基苯并噻唑

Database IDs

• CAS Number: 4845-58-3
• MDL Number: MFCD00041850
• PubChem SID: 162093539
• PubChem CID: 947375

CALCULATED PROPERTIES

• Acid pKa: 10.690711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8193655
• LogD (pH = 7.4): 2.8191571
• Log P: 2.8193681
• Molar Refractivity: 57.0189 cm^3
• Polarizability: 20.949965 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-254°C

Safety Information

• RTECS: DL6600000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05205181

MP Biomedicals Rare Chemical collection