Benzothiazole, 2-methyl-6-nitro-
Basic information
- CAS
2941-63-1- Standard SMILES
Cc1nc2ccc([N+](=O)[O-])cc2s1- InChIKey
YAQKYKGFPQPPQE-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2S
- Average molar mass
- 194.21 g/mol
- Monoisotopic mass
- 194.01499861
Names & identifiers
- Preferred name
- Benzothiazole, 2-methyl-6-nitro-
- IUPAC
- 2-methyl-6-nitro-1,3-benzothiazole
- English name
- 2-METHYL-6-NITROBENZOTHIAZOLE
- Molecular formula
- C8H6N2O2S
- Molecular weight
- 194.21
Names & synonyms
2-Methyl-6-nitrobenzothiazole2941-63-1Benzothiazole, 2-methyl-6-nitro-6-Nitro-2-methylbenzothiazoleEINECS 220-927-6NSC 504572DTXSID4062721RefChem:566287DTXCID7037979220-927-6InChI=1/C8H6N2O2S/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H2-methyl-6-nitro-1,3-benzothiazole
Show more names
AURORA 123222-Methyl-6-nitroTIMTEC-BB SBB0064102-methyl-6-nitro-benzothiazol2-methyl-6-nitro-1,3-benzothiazole - [M86419]Benzothiazole, 2-methyl-6-nitro- (6CI,7CI,8CI,9CI)
2-Methyl-6-nitrobenzo[d]thiazole2-Methyl-6-nitro-benzothiazoleMFCD00160096NSC504572MLS000710734SCHEMBL3244369CHEMBL1504264HMS2658H07
Database identifiers
- CAS
2941-63-1- PubChem CID
- 76250
- DTXSID
DTXSID4062721- ChEMBL
CHEMBL1504264- EC Number
- 220-927-6
- Nikkaji
- J150.944F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
Solubility19.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 168 · 168-169℃
- Boiling point
- 336.5 · 336.5±15.0 °C(Predicted)
- Density
- 1.445 · 1.445
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -0.53 · -0.53±0.10(Predicted)
- Appearance
- Off-white to brown Solid
- CAS DataBase Reference
- 2941 · 2941-63-1
- EPA Substance Registry System
- 2 · Benzothiazole, 2-methyl-6-nitro- (2941-63-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- TSCA
- TSCA listed
- HS Code
- 2934208090 · 2934208090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2934208090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazole, 2-methyl-6-nitro-: INACTIVE
Applications
Uses2-Methyl-6-nitrobenzothiazole is used as a builing block in bisazide cyanine dyes as fluorogenic probes.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
6 records
Compound notes
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