2-Mercaptobenzoxazole
Basic information
- CAS
2382-96-9- Standard SMILES
S=c1[nH]c2ccccc2o1- InChIKey
FLFWJIBUZQARMD-UHFFFAOYSA-N- Molecular formula
- C7H5NOS
- Average molar mass
- 151.19 g/mol
- Monoisotopic mass
- 151.00918496
Overview
2-mercapto-1,3-benzoxazole is a benzoxazole.
Names & identifiers
- Preferred name
- 2-Mercaptobenzoxazole
- IUPAC
- 3H-1,3-benzoxazole-2-thione
- English name
- 2-Mercaptobenzoxazole
- Molecular formula
- C7H5NOS
- Molecular weight
- 151.19
Names & synonyms
2-Mercaptobenzoxazole2382-96-92(3H)-BenzoxazolethioneBenzoxazolinethioneBenzoxazole-2-thione7PFU48RAFXNSC-2128NSC-209084DTXSID8062363RefChem:566396DTXCID3036949219-191-9
Show more names
Mercaptobenzoxazolebenzo[d]oxazole-2(3H)-thione2QJBBWZ2-benzoxazolethione2-benzoxazolylthiol
benzo[d]oxazole-2-thiol2-BENZOXAZOLETHIOL1,3-benzoxazole-2-thiolBenzoxazole-2-thiolBenzooxazole-2-thiol118090-08-72-Benzoxazolinethione2-Mercapto-1,3-benzoxazole
Database identifiers
- CAS
2382-96-9- PubChem CID
- 712377
- DTXSID
DTXSID8062363- ChEMBL
CHEMBL113414- ChEBI
CHEBI:190968- UNII
- 7PFU48RAFX
- EC Number
- 219-191-9
- Nikkaji
- J40.168D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
Physical DescriptionTan powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 192 · 192-195 °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.
- Sealed in dry,Room Temperature
- pka
- 11.03 · 11.03±0.20(Predicted)
- form
- Crystalline Powder
- color
- Beige
- PH
- 5 · 5 (5g/l, H2O, 20℃)
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 119483 · 119483
- InChI
- 1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
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
Warning
H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2(3H)-Benzoxazolethione
2(3H)-Benzoxazolethione: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses somnolence, convulsions, and dyspnea in oral lethal-dose studies of rats; [RTECS] An irritant; [Alfa Aesar MSDS] See 2-Methylbenzoxazole.
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM4882500
- hs_code
- 29349990
- Toxicity
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04482,
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2(3H)-Benzoxazolethione: ACTIVE
Applications
Uses2-Mercaptobenzoxazole is used in the surface treatment of materials. It is utilized for protection of metals from corrosion.
Preparation methods
Preparation2-Mercaptobenzoxazole has already been described in 1876 by Dunner (Ber. 9, (1876) page 465). 2-Mercaptobenzoxazole and its derivatives are prepared by processes which are based in principle on the reaction between o-aminophenol and alkali metal alkylxanthates. The alkali metal alkylxanthate here can either be employed as such, or it can be produced in the reaction mixture itself from an alkali, a lower alkanol and carbon disulphide.https://patents.google.com/patent/US4677209A/en
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
Related reactions
1 records
Compound notes
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