Basic information
- CAS
22996-21-0- Standard SMILES
COc1ccc(C=O)c([N+](=O)[O-])c1- InChIKey
KLTDQLIGNSBZPO-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 4-Methoxy-2-nitrobenzaldehyde
- IUPAC
- 4-methoxy-2-nitrobenzaldehyde
- English name
- 4-METHOXY-2-NITRO-BENZALDEHYDE
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
4-methoxy-2-nitrobenzaldehyde22996-21-0DTXSID30326801RefChem:99579DTXCID20277914685-569-94-Methoxy-2-nitro-benzaldehydeMFCD00024254BENZALDEHYDE, 4-METHOXY-2-NITRO-2-NITRO-4-METHOXYBENZALDEHYDE4-Mehtyl-2-Nitro-BenzaldehydeNSC617208
Show more names
4-METHOXY-2-NITRO-BENZALDEHYDE ISO 9001：2015 REACH4-Formyl-3-nitroanisole, 2-Formyl-5-methoxynitrobenzene
4-Methoxy-2-nitrobenzaL2-nitro-4-methoxy benzaldehydeSCHEMBL1572278CHEMBL1994608CL8363SBB052192AKOS005257256AB01428
Database identifiers
- CAS
22996-21-0- PubChem CID
- 357691
- DTXSID
DTXSID30326801- ChEMBL
CHEMBL1994608- EC Number
- 685-569-9
- Nikkaji
- J2.363.174A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Melting point
- 95.5 · 95.5-96 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
- Boiling point
- 354.7 · 354.7±27.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder
- color
- Yellow
- CAS DataBase Reference
- 22996 · 22996-21-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- HS Code
- 2913000090 · 2913000090
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- hs_code
- 2913000090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methoxy-2-nitrobenzaldehyde is soluble in both water and ethanol. Its uses include the study of enzyme inhibition and regulation of gene expression. As an inhibitor of drug-metabolizing enzymes, it binds to the active site of the enzyme and impedes its catalytic function. In addition, it is an important tool for studying the regulation of gene expression.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
12 records
Compound notes
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