Basic information
- CAS
5919-26-6- Standard SMILES
O=[N+]([O-])c1ccc[nH]1- InChIKey
FTBBGQKRYUTLMP-UHFFFAOYSA-N- Molecular formula
- C4H4N2O2
- Average molar mass
- 112.09 g/mol
- Monoisotopic mass
- 112.02727738
Names & identifiers
- Preferred name
- 2-Nitropyrrole
- IUPAC
- 2-nitro-1H-pyrrole
- English name
- NSC 87241
- Molecular formula
- C4H4N2O2
- Molecular weight
- 112.09
Names & synonyms
2-NitropyrroleRefChem:4771392-nitro-1H-pyrrole5919-26-61H-Pyrrole, 2-nitro-Pyrrole, 2-nitro-MFCD12923841NSC 87241nitroazole1H-Pyrrole, 2-nitro- (9CI)SCHEMBL29064SCHEMBL1033358
Show more names
SCHEMBL2039720SCHEMBL2042496SCHEMBL2044961CHEMBL1651441DTXSID30207929NSC87241NSC-87241AKOS006352081
Database identifiers
- CAS
5919-26-6- PubChem CID
- 96706
- DTXSID
DTXSID30207929- ChEMBL
CHEMBL1651441- EC Number
- 858-971-9
- Nikkaji
- J1.802.242G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 98.7
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 55 °C · 55 °C
- Boiling point
- 100 · 100-120 °C
- Density
- 1.408 · 1.408±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.66 · 13.66±0.50(Predicted)
- Appearance
- Off-white to yellow Solid
- InChI
- InChI=1S/C4H4N2O2/c7-6(8)4-2-1-3-5-4/h1-3,5H
- InChIKey
- FTBBGQKRYUTLMP-UHFFFAOYSA-N
- SMILES
- N1C=CC=C1[N+]([O-])=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P301+P310
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P301+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers42 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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