1,3-benzothiazol-2-ol

• ChemBase ID: 77959
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: n1c(O)sc2c1cccc2
• Canonical SMILES: Oc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ol
• IUPAC Traditional name: 2-benzothiazolone; HBT
• Synonyms: 1,3-benzothiazol-2-ol; 2(3H)-Benzothiazolone; 2-Hydroxybenzothiazole; 2-Benzothiazolol; 1,3-Benzothiazol-2-ol; 2-Hydroxy-1,3-benzothiazole; 2(3H)-苯并噻唑酮; 2-羟基苯并噻唑

Database IDs

• CAS Number: 934-34-9
• EC Number: 213-281-1
• MDL Number: MFCD00022868
• PubChem SID: 24865467; 162042799
• PubChem CID: 13625

CALCULATED PROPERTIES

• Acid pKa: 8.436227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4936407
• LogD (pH = 7.4): 2.4573262
• Log P: 2.4941564
• Molar Refractivity: 38.5829 cm^3
• Polarizability: 16.235514 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 137-140 °C(lit.); 137-140°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H5NOS

DETAILS

Sigma Aldrich - 407607

Packaging
25 g in poly bottle
5 g in glass bottle