5-nitro-2,3-dihydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 147135
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c1cc2c(cc1[N+](=O)[O-])[nH]c(=S)[nH]2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=S)[nH]2
• 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-2,3-dihydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: 5-nitro-1,3-dihydro-1,3-benzodiazole-2-thione
• Synonyms: 5-Nitro-2-benzimidazolethiol; 2-Mercapto-5-nitrobenzimidazole; 2-巯基-5-硝基苯并咪唑; 5-硝基-2-苯并咪唑硫醇

Database IDs

• CAS Number: 6325-91-3
• MDL Number: MFCD00804727
• PubChem SID: 162241326; 24855984
• PubChem CID: 3717598

CALCULATED PROPERTIES

• Acid pKa: 7.897084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9736116
• LogD (pH = 7.4): 1.8566513
• Log P: 1.9752631
• Molar Refractivity: 55.3104 cm^3
• Polarizability: 19.02643 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5N3O2S

DETAILS

Sigma Aldrich - 263575

Packaging
5 g in poly bottle