6-ethoxy-1,3-benzothiazole-2-thiol

• ChemBase ID: 89525
• Molecular Formular: C9H9NOS2
• Molecular Mass: 211.30386
• Monoisotopic Mass: 211.01255591
• SMILES: s1c2cc(ccc2nc1S)OCC
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)S
• InChI: InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: HOASVNMVYBSLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-ethoxy-1,3-benzothiazole-2-thiol
• Synonyms: 6-Ethoxy-2-benzothiazolethiol; 6-Ethoxy-2-mercaptobenzothiazole; 6-Ethoxybenzothiazolethiol; 6-Ethoxybenzothiazole-2-thiol; 6-Ethoxy-2-mercaptobenzothiazole; 6-乙氧基-2-巯基苯并噻唑; 6-乙氧基-2-硫醇基苯并噻唑

Database IDs

• CAS Number: 120-53-6
• EC Number: 204-405-5
• MDL Number: MFCD00005782
• Beilstein Number: 152313
• PubChem SID: 162076405; 24848385
• PubChem CID: 719344

CALCULATED PROPERTIES

• Acid pKa: 7.4326434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0851717
• LogD (pH = 7.4): 2.819891
• Log P: 3.0900657
• Molar Refractivity: 55.8236 cm^3
• Polarizability: 23.044128 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-201°C; 198-200 °C(lit.); 198-200°C

Safety Information

• RTECS: DL6498000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H9NOS2

DETAILS

Sigma Aldrich - 142174

Packaging
5 g in glass bottle