Basic information
- 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
Show more names
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
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
- InChI
- 1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- InChIKey
- YEDUAINPPJYDJZ-UHFFFAOYSA-N
- SMILES
- Oc1nc2ccccc2s1
- LogP
- 1.76 · 1.760
- CAS DataBase Reference
- 934 · 934-34-9(CAS DataBase Reference)
- FDA UNII
- 7 T26K7NG46 · 7T26K7NG46
- NIST Chemistry Reference
- 2 · 2-Benzothiazolol (keto form)(934-34-9)
- EPA Substance Registry System
- 2 · 2(3H)-Benzothiazolone (934-34-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29061990 · 29061990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Safety & regulation
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
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
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
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
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: Benzothiazole substituted with a hydroxy group at the 2-position.
Related reactions
Linked notes
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