Basic information
- CAS
70546-25-7- Standard SMILES
CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1- InChIKey
NDKYYKABKLOOAP-UHFFFAOYSA-N- Molecular formula
- C21H17N3O2S
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.10414797
Overview
3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile is a member of benzothiazoles and a member of 7-aminocoumarins. It has a role as a fluorochrome.
Names & identifiers
- Preferred name
- 3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
- IUPAC
- 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile
- English name
- 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
- Molecular formula
- C21H17N3O2S
- Molecular weight
- 375.44
Names & synonyms
70546-25-73-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrileMacrolex Fluorescence Red G3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrileEINECS 274-668-92H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-CHEBI:52119DTXSID00887252RefChem:494238DTXCID501026557274-668-93-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile
Show more names
Solvent Orange 112C.I.Solvent Orange 1123-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-2H-1-Benzopyran-4-carbonitrile
3-(Benzo[d]thiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrileCHEMBL213022SCHEMBL7769368SCHEMBL30947608NDKYYKABKLOOAP-UHFFFAOYSA-NNS00062777Q271232553-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 666
Physicochemical properties
- Density
- 1.41 · 1.41[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 25℃
- Water Solubility
- 3 μg/L · 3μg/L at 20℃
- LogP
- 5.2 at · 5.2 at 25℃
- EPA Substance Registry System
- 2 H-1-Benzopyran-4-carbonitrile, · 2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo- (70546-25-7)
- Hazard statements
- 413 · H413
- TSCA
- TSCA listed
- REACH Registrations
- Active
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 33.3% (1 of 3) of reports.
H413 (66.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile (EC: 274-668-9)
2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAquatic Chronic 4 (66.7%)
Safety data
- tsca
- TSCA listed
- Hazard statements
- H413
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-: ACTIVE
Suppliers5 total
郑州汇聚化工有限公司13393710386 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
广州市海珠区正鸿商行020-82550624 13016020539 · [email protected]
Additional notes
DefinitionChEBI: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile is a member of benzothiazoles and a member of 7-aminocoumarins. It has a role as a fluorochrome.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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