Basic information
- CAS
332063-18-0- Standard SMILES
O=[N+]([O-])c1ccc(C2Oc3ccc(Br)cc3C3CC(c4cccs4)=NN32)cc1- InChIKey
IWOLFXCPYWYLEW-UHFFFAOYSA-N- Molecular formula
- C20H14BrN3O3S
- Average molar mass
- 456.3 g/mol
- Monoisotopic mass
- 454.99393
Names & identifiers
- Preferred name
- 9-Bromo-5-(4-nitrophenyl)-2-(2-thienyl)-1,10B-dihydropyrazolo[1,5-C][1,3]benzoxazine
- IUPAC
- 9-bromo-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
- English name
- 9-Bromo-5-(4-nitrophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
- Molecular weight
- 456.31
Names & synonyms
NSC807711STL021151AKOS000618500AKOS016245908NSC-807711ST50079468AG-690/124054619-bromo-5-(4-nitrophenyl)-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine9-bromo-5-{4-nitrophenyl}-2-thien-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine2-[2-bromo-6-(4-nitrophenyl)-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-9-y l]thiophene9-BROMO-5-(4-NITROPHENYL)-2-(2-THIENYL)-1,10B-DIHYDROPYRAZOLO[1,5-C][1,3]BENZOXAZINE5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-1,10b-dihydro-5-(4-nitrophenyl)-2-(2-thienyl)-
Database identifiers
- CAS
332063-18-0- PubChem CID
- 3122011
- EC Number
- 160-199-6
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 637
Physicochemical properties
- Boiling point
- 597.195 · 597.195±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.714 · 1.714±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.87 · 2.870±0.40(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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