2-(4-(3-Bromophenyl)-1,3-thiazol-2-YL)-3-(2-nitrophenyl)acrylonitrile
Basic information
- CAS
308101-55-5- Standard SMILES
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2cccc(Br)c2)cs1- InChIKey
LIOAJWJKXMHRCJ-RIYZIHGNSA-N- Molecular formula
- C18H10BrN3O2S
- Average molar mass
- 412.3 g/mol
- Monoisotopic mass
- 410.96771
Names & identifiers
- Preferred name
- 2-(4-(3-Bromophenyl)-1,3-thiazol-2-YL)-3-(2-nitrophenyl)acrylonitrile
- IUPAC
- (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
- English name
- (2E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
- Molecular formula
- C18H10BrN3O2S
- Molecular weight
- 412.26
Names & synonyms
2-(4-(3-BROMOPHENYL)-1,3-THIAZOL-2-YL)-3-(2-NITROPHENYL)ACRYLONITRILERefChem:456305308101-55-5663-881-6AKOS024423890(2E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
Database identifiers
- CAS
308101-55-5- PubChem CID
- 5836747
- EC Number
- 663-881-6
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 570
Physicochemical properties
- Boiling point
- 588.451 · 588.451±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.574 · 1.574±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.531 · -0.531±0.10(predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H335-H319-H413-H315
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 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. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H335-H319-H413-H315
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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