Basic information
- CAS
104599-40-8- Standard SMILES
O=[N+]([O-])n1nc(Br)c(Br)c1Br- InChIKey
XTPFYEWNZFBALH-UHFFFAOYSA-N- Molecular formula
- C3Br3N3O2
- Average molar mass
- 349.76 g/mol
- Monoisotopic mass
- 346.75406254
Names & identifiers
- Preferred name
- 3,4,5-Tribromo-1-nitro-1H-pyrazole
- IUPAC
- 3,4,5-tribromo-1-nitropyrazole
- English name
- 3,4,5-tribroMo-1-nitro-1H-pyrazole
- Molecular formula
- C3Br3N3O2
- Molecular weight
- 349.76
Names & synonyms
3,4,5-Tribromo-1-nitro-1H-pyrazole104599-40-83,4,5-TRIBROMO-1-NITROPYRAZOLE1-nitro-3,4,5-tribromopyrazole1H-Pyrazole, 3,4,5-tribromo-1-nitro-SCHEMBL5163294DTXSID30547291XTPFYEWNZFBALH-UHFFFAOYSA-N
Database identifiers
- CAS
104599-40-8- PubChem CID
- 13707993
- DTXSID
DTXSID30547291
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Boiling point
- 447.7 · 447.7±55.0 °C(Predicted)
- Density
- 3.15 · 3.15±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -12.22 · -12.22±0.12(Predicted)
Chemistry & industry
Suppliers5 total
CEG Chemical Science & Technology Co., Ltd.Mobile:13665161512
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
铜陵恒优生物科技有限公司021-50426030 13856289449;13124863828 · [email protected]
卡斯诺化工有限公司86-13710190520 · [email protected]
Related reactions
6 records
Compound notes
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