Benzothiazolone
Basic information
- CAS
934-34-9- Standard SMILES
O=c1[nH]c2ccccc2s1- InChIKey
YEDUAINPPJYDJZ-UHFFFAOYSA-N- Molecular formula
- C7H5NOS
- Average molar mass
- 151.19 g/mol
- Monoisotopic mass
- 151.00918478
Overview
2-hydroxybenzothiazole is benzothiazole substituted with a hydroxy group at the 2-position.
Names & identifiers
- Preferred name
- Benzothiazolone
- IUPAC
- 3H-1,3-benzothiazol-2-one
- English name
- 2-Benzothiazolol
- Molecular formula
- C7H5NOS
- Molecular weight
- 151.19
Names & synonyms
Benzothiazolone934-34-92-HYDROXYBENZOTHIAZOLE2(3H)-Benzothiazolone1,3-Benzothiazol-2-ol2-Benzothiazolinone3H-1,3-benzothiazol-2-one2-oxobenzothiazole7T26K7NG46NSC 7706UNII-7T26K7NG46DTXSID6061315
Show more names
Benzo[d]thiazol-2(3H)-onebenzo[d]thiazol-2-ol2-Benzothiazolone2,3-dihydro-1,3-benzothiazol-2-oneHYDROXYBENZOTHIAZOLE2-Hydroxybenzothiazole, HPLC 97%
CHEBI:1151963H-benzothiazole-2-oneNSC-7706EINECS 213-281-1Benzothiazol, 2-hydroxy-NSC 26422NSC 33823NSC-26422
Database identifiers
- CAS
934-34-9- PubChem CID
- 13625
- DTXSID
DTXSID6061315- ChEMBL
CHEMBL276936- ChEBI
CHEBI:115196- UNII
- 7T26K7NG46
- EC Number
- 213-281-1
- Nikkaji
- J24.621B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
PolymersRubber
LogP1.76
Collision Cross Section
123.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6061315]
123.75 Ų [M-H]-
Physicochemical properties
- Melting point
- 137 · 137-140 °C (lit.)
- Boiling point
- 360 °C · 360°C (rough estimate)
- Density
- 1.217 · 1.2170 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly, Sonicated), DMSO (Slightly)
- form
- Solid
- pka
- 10.41 · 10.41±0.20(Predicted)
- color
- White to Off-White
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.
Warning
H302 (51.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 2(3H)-Benzothiazolone
Hazard Classes and CategoriesAcute Tox. 4 (51.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29061990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2(3H)-Benzothiazolone: ACTIVE
Applications
Uses2-Hydroxybenzothiazole may be employed as carbon, nitrogen and energy supplement in the bacterial cultures. It may be used in the preparation of insulating thin polymer (<0.1μm), via electropolymerization.
General Description2-Hydroxybenzothiazole (2-OHBT) is a 2-substituted benzothiazole. It is a tautomer of 2-benzothiazolinone. Its enthalpy of formation in the gas phase has been determined using high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. Polarized IR spectra of the hydrogen-bonded molecular crystals of 2-OHBT have been studied. Oxidation of 2-OHBT using H2O2/UV and iron(III) photoassisted Fenton techniques have been reported. 2-OHBT is released into wastewaters during the industrial production of 2-mercaptobenzothiazole, a rubber vulcanization accelerator. The anodic oxidation of 2-OHBT on copper, iron and platinum in alcohol and alcohol-water solutions by cyclic polarization and chronoamperometry has been reported.
Upstream & downstream products
Upstream raw materials
Related reactions
17 records
Compound notes
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