5,6-difluoro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 253810
• Molecular Formular: C7H4F2N2S
• Molecular Mass: 186.1818664
• Monoisotopic Mass: 186.00632558
• SMILES: n1c([nH]c2c1cc(c(c2)F)F)S
• Canonical SMILES: Sc1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChIKey: SPVMMWAWALXDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5,6-difluoro-1H-1,3-benzodiazole-2-thiol
• Synonyms: 5,6-difluoro-1H-benzimidazole-2-thiol

Database IDs

• CAS Number: 123470-47-3
• MDL Number: MFCD00973911
• PubChem SID: 164309720
• PubChem CID: 10679106

CALCULATED PROPERTIES

• Acid pKa: 6.862414
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2493615
• LogD (pH = 7.4): 1.724485
• Log P: 2.322365
• Molar Refractivity: 42.8844 cm^3
• Polarizability: 17.074852 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%