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

• ChemBase ID: 69634
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1(nc2c([nH]1)cccc2)S
• Canonical SMILES: Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
• InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: O-phenylenethiourea
• Synonyms: 2-BENZIMIDAZOLETHIOL; 1,3-Dihydro-2H-benzimidazole-2-thione; 2-Benzimidazolinethione; 1H-Benzimidazole-2-thiol; 2-Thiobenzimidazole; Antigene MB; Antioxidant MB; Permanax 21; Sandant MB; Sumilizer MB; Vulkanox; o-Phenylenethiourea; Benzimidazole-2-thiol; 2-Mercaptobenzimidazole; 2-Mercaptobenzimidazole; 2-Mercapto-1H-benzimidazole; 2-Sulphanyl-1H-benzimidazole; 1H-Benzimidazole-2-thiol 97%; 1H-benzo[d]imidazole-2-thiol; 2-Mercaptobenzimidazole; 2-巯基苯并咪唑

Database IDs

• CAS Number: 583-39-1
• EC Number: 209-502-6
• MDL Number: MFCD00005593; MFCD00466107
• Beilstein Number: 119867
• Merck Index: 141082
• PubChem SID: 162035360
• PubChem CID: 707035

CALCULATED PROPERTIES

• Acid pKa: 8.201472
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0025704
• LogD (pH = 7.4): 1.9754032
• Log P: 2.036961
• Molar Refractivity: 42.4516 cm^3
• Polarizability: 17.7412 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Soluble in alcohol
• Apperance: Off-WHite Solid
• Melting Point: 300-304°C; 301-307°C; 305-310°C
• Flash Point: >250°C(487°F)
• Density: 1.42

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Stench/Store under Argon/Keep Cold
• RTECS: DE1050000
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 90%; 95+%; 97%; 98%

DETAILS

MP Biomedicals - 05212859

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M225190

An antidegradant, protecting rubber from oxidation. An intermediate in the synthesis of Rabeprazole (R070500)

REFERENCES

• Beheshti, A., et al.: J. Food Sci., 75, C135 (2010)
• Rohrig, U., et al.: J. Med. Chem., 53, 1172 (2010)