1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
Basic information
- CAS
22162-51-2- Standard SMILES
O=Cc1cccn1Cc1ccccc1[N+](=O)[O-]- InChIKey
AKFAPUIPEQSHJL-UHFFFAOYSA-N- Molecular formula
- C12H10N2O3
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.06914218
Names & identifiers
- Preferred name
- 1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
- IUPAC
- 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde
- English name
- 1-(2-Nitrobenzyl)pyrrole-2-carboxaldehyde
- Molecular formula
- C12H10N2O3
- Molecular weight
- 230.22
Names & synonyms
22162-51-21-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehydeDTXSID10352966RefChem:74199DTXCID00304030627-076-31-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde1-(2-Nitrophenylmethyl)-2-pyrrolecarboxaldehyde1-(2-NITROBENZYL)PYRROLE-2-CARBOXALDEHYDEMFCD007928651-[(2-nitrophenyl)methyl]-1H-pyrrole-2-carbaldehyde1-(2-nitrobenzyl)-2-pyrrolecarboxaldehyde
Show more names
LIXI-012LABOTEST-BB LT004546882-Formyl-1-(2-nitrobenzyl)pyrrole2-Nitrobenzyl)pyrrole-2-carboxaldehydeN-(2-NITROBENZYL)PYRROLE-2-CARBOXALDEHYDE1-(2-Nitrobenzyl)Pyrrole-2-carboxyaldehydeN-(2-Nitrobenzyl)pyrrole-2-carboxyaldehyde
Cambridge id 69531071-(2-Nitrophenylmethyl)-2-pyrrolecarboxaldehydyeMLS000677165SCHEMBL3686189CHEMBL1529112AKFAPUIPEQSHJL-UHFFFAOYSA-NHMS2615D10BBL015256
Database identifiers
- CAS
22162-51-2- PubChem CID
- 736217
- DTXSID
DTXSID10352966- ChEMBL
CHEMBL1529112- EC Number
- 627-076-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 137 · 137-139°C
- Boiling point
- 389.8 · 389.8±22.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -7.78 · -7.78±0.70(Predicted)
- Sensitive
- Air Sensitive
- BRN
- 1536363 · 1536363
- CAS DataBase Reference
- 22162 · 22162-51-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Safety Statements
- 22 · 22-24/25
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
17 records
Compound notes
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