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

• ChemBase ID: 78776
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: n1c([nH]c2cc(c(cc12)Cl)Cl)S
• Canonical SMILES: Sc1[nH]c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChIKey: AFDOMGKBKBKUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5,6-dichloro-1H-1,3-benzodiazole-2-thiol
• Synonyms: 5,6-Dichloro-1H-benzo[d]imidazole-2-thiol; 5,6-Dichloro-2-mercaptobenzimidazole; 5,6-Dichloro-1H-benzimidazole-2-thiol; 5,6-dichloro-1H-benzo[d]imidazole-2-thiol; 5,6-Dichlorobenzimidazole-2-thiol; 5,6-Dichloro-2-mercaptobenzimidazole; 5,6-二氯-2-巯基苯并咪唑

Database IDs

• CAS Number: 19462-98-7
• MDL Number: MFCD00052398
• PubChem SID: 162043539
• PubChem CID: 2774259

CALCULATED PROPERTIES

• Acid pKa: 6.92269
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2043443
• LogD (pH = 7.4): 2.6881878
• Log P: 3.2450504
• Molar Refractivity: 52.0612 cm^3
• Polarizability: 21.486708 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350(dec.)°C; ca 350°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: 95%; 98%