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

• ChemBase ID: 85649
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: n1c([nH]c2c1cc(cc2)C)S
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
• InChIKey: CWIYBOJLSWJGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-methyl-1H-1,3-benzodiazole-2-thiol
• Synonyms: 1,3-Dihydro-5-methyl-2H-benzimidazole-2-thione; 5-Methyl-2-benzimidazolethiol; 2-Mercapto-5-methylbenzimidazole; 2-Mercapto-5-methyl-1H-benzimidazole; 5-Methyl-1H-benzimidazole-2-thiol; 5-methyl-1H-benzo[d]imidazole-2-thiol; 5-methyl-2-benzimidazolethiol; 5-甲基-2-巯基苯并咪唑; 2-巯基-5-甲基苯并咪唑

Database IDs

• CAS Number: 27231-36-3
• EC Number: 248-350-5
• MDL Number: MFCD00010617
• Beilstein Number: 5083
• PubChem SID: 162072765; 24858415
• PubChem CID: 712373

CALCULATED PROPERTIES

• Acid pKa: 8.288723
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4652336
• LogD (pH = 7.4): 2.4985192
• Log P: 2.5503826
• Molar Refractivity: 47.4928 cm^3
• Polarizability: 19.504879 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-293 °C(lit.); ca 295°C dec.
• Partition Coefficient: 2.479

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

Sigma Aldrich - 305243

Packaging
25, 100 g in glass bottle