5-nitro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 104292
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: [O-][N+](=O)c1ccc2[nH]c(S)nc2c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
• InChIKey: YPXQSGWOGQPLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,3-benzodiazole-2-thiol; 6-nitro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-nitro-1H-1,3-benzodiazole-2-thiol; 5-nitro-3H-1,3-benzodiazole-2-thiol
• Synonyms: 2-MERCAPTO-5-NITROBENZIMIDAZOLE; 5-Nitro-2-benzimidazolethiol; 2-Mercapto-5-nitrobenzimidazole; 6-Nitro-1H-benzoimidazole-2-thiol; 2-巯基-5-硝基苯并咪唑

Database IDs

• CAS Number: 6325-91-3
• MDL Number: MFCD00804727; MFCD00457966
• Beilstein Number: 172127
• PubChem SID: 162091064
• PubChem CID: 3717598

CALCULATED PROPERTIES

• Acid pKa: 7.4234905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9715137
• LogD (pH = 7.4): 1.7029103
• Log P: 1.9769454
• Molar Refractivity: 48.7721 cm^3
• Polarizability: 19.581583 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C; ca 273°C dec.
• Hydrophobicity(logP): 2.313

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ~97%; 95%; 97%

DETAILS

MP Biomedicals - 02155354

(5-Nitro-2-benzimidazolethiol) Purity: ~97%