Consensus flow list

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

Structure diagram for Methyl 4-cyano-2-nitrobenzoate

Alternative labels

2

Properties

PropertyValue
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

5

Where 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.org 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)

Open the changes page

Full record

Flow object JSON 
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  "altLabel": [
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      "@value": "4-Cyano-2-nitrobenzoic acid methyl ester",
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}

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