1,2-benzothiazol-3-ol

• ChemBase ID: 151539
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c1ccc2c(c1)c(ns2)O
• Canonical SMILES: Oc1nsc2c1cccc2
• InChI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
• InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzothiazol-3-ol
• IUPAC Traditional name: benzisothiazolinone
• Synonyms: 1,2-Benzisothiazol-3(2H)-one; 1,2-苯并异噻唑-3-酮

Database IDs

• CAS Number: 2634-33-5
• EC Number: 220-120-9
• MDL Number: MFCD00127753
• PubChem SID: 24879952; 162245692
• PubChem CID: 17520

CALCULATED PROPERTIES

• Acid pKa: 6.782796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3079374
• LogD (pH = 7.4): 1.6692057
• Log P: 2.3293343
• Molar Refractivity: 40.5277 cm^3
• Polarizability: 16.23563 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C; 154-158 °C(lit.)

Safety Information

• RTECS: DE4620000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-41-43-50
• Safety Statements: 24-26-37/39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 97%
• Grade: analytical standard
• Impurities: ≤1.5% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H5NOS

DETAILS

Sigma Aldrich - 561487

Packaging
5, 25 g in glass bottle