5-chloro-6-fluoro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 94473
• Molecular Formular: C7H4ClFN2S
• Molecular Mass: 202.6364632
• Monoisotopic Mass: 201.97677504
• SMILES: [nH]1c2cc(c(cc2nc1S)F)Cl
• Canonical SMILES: Sc1[nH]c2c(n1)cc(c(c2)Cl)F
• InChI: InChI=1S/C7H4ClFN2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChIKey: DQXCFZSRGLNXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoro-1H-1,3-benzodiazole-2-thiol; 6-chloro-5-fluoro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-chloro-6-fluoro-1H-1,3-benzodiazole-2-thiol; 5-chloro-6-fluoro-3H-1,3-benzodiazole-2-thiol
• Synonyms: 6-chloro-5-fluoro-1H-benzo[d]imidazole-2-thiol; 6-Chloro-5-fluorobenzimidazole-2-thiol 97%; 6-Chloro-5-fluorobenzimidazole-2-thiol; 6-Chloro-5-fluoro-2-mercaptobenzimidazole; 6-氯-5-氟苯并咪唑-2-硫醇

Database IDs

• CAS Number: 142313-30-2
• MDL Number: MFCD00052490
• PubChem SID: 162081127
• PubChem CID: 1268248

CALCULATED PROPERTIES

• Acid pKa: 6.8867183
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7265806
• LogD (pH = 7.4): 2.20262
• Log P: 2.7837079
• Molar Refractivity: 47.4728 cm^3
• Polarizability: 19.287027 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-301°C; ca 308°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%; 98%