2-(1,3-benzothiazol-2-ylsulfanyl)ethan-1-ol

• ChemBase ID: 147657
• Molecular Formular: C9H9NOS2
• Molecular Mass: 211.30386
• Monoisotopic Mass: 211.01255591
• SMILES: c1ccc2c(c1)nc(s2)SCCO
• Canonical SMILES: OCCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
• InChIKey: PYNOHHMFQYUSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
• Synonyms: 2-(2-Benzothiazolylthio)ethanol; 2-(2-苯并噻唑基硫代)乙醇

Database IDs

• CAS Number: 4665-63-8
• MDL Number: MFCD00463760
• PubChem SID: 162241844; 24868917
• PubChem CID: 20790

CALCULATED PROPERTIES

• Acid pKa: 15.397941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4761353
• LogD (pH = 7.4): 2.4761512
• Log P: 2.4761515
• Molar Refractivity: 55.8564 cm^3
• Polarizability: 22.99792 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C(lit.)

Safety Information

• RTECS: DL4900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H9NOS2

DETAILS

Sigma Aldrich - 454451

Packaging
5 g in glass bottle