2-(1,3-Benzothiazol-2-ylthio)-1-(3-nitrophenyl)ethanone
Basic information
- CAS
296274-52-7- Standard SMILES
O=C(CSc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1- InChIKey
HRAYTQQELHYCIO-UHFFFAOYSA-N- Molecular formula
- C15H10N2O3S2
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.01328453
Names & identifiers
- Preferred name
- 2-(1,3-Benzothiazol-2-ylthio)-1-(3-nitrophenyl)ethanone
- IUPAC
- 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
- English name
- 2-(benzo[d]thiazol-2-ylthio)-1-(3-nitrophenyl)ethan-1-one
- Molecular formula
- C15H10N2O3S2
- Molecular weight
- 330.38
Names & synonyms
296274-52-72-(1,3-BENZOTHIAZOL-2-YLTHIO)-1-(3-NITROPHENYL)ETHANONERefChem:450338668-603-72-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-oneCambridge id 55306512-(benzo[d]thiazol-2-ylthio)-1-(3-nitrophenyl)ethanoneSCHEMBL16210999STK862893AKOS000531669ST45000547
Show more names
Ethanone, 2-(2-benzothiazolylthio)-1-(3-nitrophenyl)-2-(benzo[d]thiazol-2-ylthio)-1-(3-nitrophenyl)ethan-1-one
AB00087597-01AB00087597-022-benzothiazol-2-ylthio-1-(3-nitrophenyl)ethan-1-oneZ56755239F0131-00482-[(1,3-benzothiazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethan-1-one
Database identifiers
- CAS
296274-52-7- PubChem CID
- 837895
- EC Number
- 668-603-7
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Boiling point
- 495.4 · 495.4±51.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- -0.02 · -0.02±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H315-H318-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H315-H318-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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