Basic information
- CAS
845266-21-9- Standard SMILES
CSc1ccc([N+](=O)[O-])cc1-c1ccn[nH]1- InChIKey
OEXCWHTZQHSQPU-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.04154771
Names & identifiers
- Preferred name
- 3-[2-(methylthio)-5-nitrophenyl]-1H-pyrazole
- IUPAC
- 5-(2-methylsulfanyl-5-nitrophenyl)-1H-pyrazole
- English name
- 3-[2-(Methylthio)-5-nitrophenyl]-1H-pyrazole
- Molecular formula
- C10H9N3O2S
- Molecular weight
- 235.26
Names & synonyms
845266-21-93-[2-(methylthio)-5-nitrophenyl]-1H-pyrazole3-(2-(Methylthio)-5-nitrophenyl)-1H-pyrazoleDTXSID10384843RefChem:273527DTXCID803358675-(2-methylsulfanyl-5-nitrophenyl)-1H-pyrazole1H-Pyrazole,3-[2-(methylthio)-5-nitrophenyl]-HMS554N02Maybridge1_004688MFCD00105785SBB098424
Show more names
1H-Pyrazole, 3-[2-(methylthio)-5-nitrophenyl]-
CCG-240444DB-0760521-methylthio-4-nitro-2-pyrazol-3-ylbenzene5-[2-(methylsulfanyl)-5-nitrophenyl]-1H-pyrazole
Database identifiers
- CAS
845266-21-9- PubChem CID
- 2820005
- DTXSID
DTXSID10384843
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Boiling point
- 477.5 · 477.5±45.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 11.95 · 11.95±0.10(Predicted)
Chemistry & industry
Suppliers3 total
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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