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

• ChemBase ID: 138536
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: CCOc1ccc2c(c1)nc([nH]2)S
• Canonical SMILES: CCOc1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13)
• InChIKey: WUSCBOFBIYZVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-ethoxy-1H-1,3-benzodiazole-2-thiol
• Synonyms: 5-Ethoxy-1H-benzo[d]imidazole-2-thiol; 5-Ethoxy-2-mercaptobenzimidazole; 5-Ethoxybenzimidazole-2-thiol; 5-乙氧基-2-巯基苯并咪唑

Database IDs

• CAS Number: 55489-15-1
• MDL Number: MFCD01326487
• Beilstein Number: 4310013
• PubChem SID: 24878133; 162232791
• PubChem CID: 790793

CALCULATED PROPERTIES

• Acid pKa: 7.999886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1468463
• LogD (pH = 7.4): 2.141534
• Log P: 2.2360978
• Molar Refractivity: 53.6634 cm^3
• Polarizability: 22.070969 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250°C; 252-256 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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%
• Empirical Formula (Hill Notation): C9H10N2OS

DETAILS

Sigma Aldrich - 536075

Packaging
5 g in glass bottle