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

• ChemBase ID: 33315
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)S
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)S
• InChI: InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,3-benzodiazole-2-thiol; 6-chloro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-chloro-1H-1,3-benzodiazole-2-thiol; 5-chloro-3H-1,3-benzodiazole-2-thiol
• Synonyms: 5-Chlorobenzimidazole-2-thiol; 5-Chloro-2-mercaptobenzimidazole; 6-Chloro-1H-benzimidazole-2-thiol; 6-chloro-1H-1,3-benzodiazole-2-thiol; 5-氯苯并咪唑-2-硫醇

Database IDs

• CAS Number: 25369-78-2
• EC Number: 246-903-5
• MDL Number: MFCD01044385; MFCD01658762
• PubChem SID: 160996622
• PubChem CID: 2056429

CALCULATED PROPERTIES

• Acid pKa: 7.423363
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6153483
• LogD (pH = 7.4): 2.366294
• Log P: 2.6410058
• Molar Refractivity: 47.2564 cm^3
• Polarizability: 19.569784 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-302°C; 304 - 306°C
• Hydrophobicity(logP): 3.196

Safety Information

• Storage Warning: IRRITANT
• RTECS: DE1605000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 98%