Basic information
- CAS
1038831-96-7- Standard SMILES
Cc1cc(N=Cc2cc([N+](=O)[O-])ccc2OC(F)F)n[nH]1- InChIKey
ZXBPOHWXBBOFNA-UHFFFAOYSA-N- Molecular formula
- C12H10F2N4O3
- Average molar mass
- 296.23 g/mol
- Monoisotopic mass
- 296.07209652
Names & identifiers
- Preferred name
- (2-Difluoromethoxy-5-nitro-benzylidene)-(5-methyl-2h-pyrazol-3-yl)-amine
- IUPAC
- 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(5-methyl-1H-pyrazol-3-yl)methanimine
- English name
- (2-Difluoromethoxy-5-nitro-benzylidene)-(5-methyl-2H-pyrazol-3-yl)-amine
- Molecular formula
- C12H10F2N4O3
- Molecular weight
- 296.23
Names & synonyms
(2-difluoromethoxy-5-nitro-benzylidene)-(5-methyl-2h-pyrazol-3-yl)-amineSCHEMBL7263126SCHEMBL7263129ZXBPOHWXBBOFNA-UHFFFAOYSA-NAKOS0243434761H-Pyrazol-3-amine, N-[[2-(difluoromethoxy)-5-nitrophenyl]methylene]-5-methyl-
Database identifiers
- CAS
1038831-96-7- PubChem CID
- 4429316
- EC Number
- 165-568-5
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 96.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 530.186 · 530.186±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.483 · 1.483±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.448 · 14.448±0.10(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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