Methyl 4-cyano-2-nitrobenzoate
fo-9e10a79d9b3767e8
Identity
- Type
- Neutral molecule
- CAS
- 52449-76-0
- EC
- 610-840-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
2- 4-Cyano-2-nitrobenzoic acid methyl ester
- Benzoic acid, 4-cyano-2-nitro-, methyl ester
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VNJLHPJTOHUNQK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H6N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,1H3 |
| IUPAC name chemrof:IUPAC_name | Methyl 4-cyano-2-nitrobenzoate |
| Molecular formula chemrof:molecular_formula | C9H6N2O4 |
| Molecular mass chemrof:molecular_mass | 206.157 |
| Monoisotopic mass chemrof:monoisotopic_mass | 206.032757 |
| SMILES string chemrof:smiles_string | COC(=O)c1ccc(C#N)cc1[N+](=O)[O-] |
Known URLs
5Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=52449-76-0 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.124.804 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID901036293 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11356202 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q126673479 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| ba0b46a9-df58-49a3-abdf-956c870b87be | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| b5e508c8-ac4d-4659-8fec-017e1cc68944 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 48c5e924-1654-4497-a7f7-80577bac393f | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 7478eef0-61a5-4035-9eab-fdcfd348a4d9 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 83ca2090-9a3e-4971-b209-6dbdb952012e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| dac54007-4d13-4171-81d5-73cb713508dc | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 0e7e0f40-cbbc-427d-8995-d8241be93333 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 5bc297d4-9383-49f8-ab8f-f69c587dad8a | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 01f6916a-db57-4755-8be7-324693730a75 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 3436f8e6-2f7a-4756-abeb-96ef10ffa683 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| bdaca0ca-db0a-4837-9273-816a4743c8c7 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| eb1c462c-7e87-48a1-96fd-4a5b8d95b159 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 5ff20e32-9bdc-42bc-b6aa-a58db7c52863 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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}Something wrong here?
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- This is not that chemical
- This record is two substances, or it is a second copy of one
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