Consensus flow list

Reaction Mass Of (1r,3r)-3-[(1z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic Acid And (1s,3s)-3-[(1z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic Acid

fo-b5349f8dfd4bdf4c

Identity

Type
Neutral molecule
CAS
68127-59-3
EC
614-283-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Reaction Mass Of (1r,3r)-3-[(1z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic Acid And (1s,3s)-3-[(1z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SPVZAYWHHVLPBN-WREUKLMHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15), InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1([C@H]([C@H]1C(=O)O)/C=C(/C(F)(F)F)\Cl)C
IUPAC name chemrof:IUPAC_name trans-(1R,3R)-3-[(Z)-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylic acid, trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid, trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid, trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
Molecular formula chemrof:molecular_formula C9H10ClF3O2
Molecular mass chemrof:molecular_mass 242.624
Monoisotopic mass chemrof:monoisotopic_mass 242.032142
SMILES string chemrof:smiles_string CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)O

Known URLs

10

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=68127-59-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.117.034 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.117.488 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.246.598 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID101335879 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70887168 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J483.205A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J922.922A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6440474 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76386748 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c6866bcb-8166-4bca-9479-a29954adfd06 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8fec9cf1-ad37-4892-8423-d7ce77641c98 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9cb7775b-f1d9-48b6-b850-26febb951522 Environmental → Air → Indoor EF 3.1 kg 2
7e4370d2-f2c1-42b5-8f23-41b030d46d2f Environmental → Air → Long-term EF 3.1 kg 0
3db3f97c-2c8c-423d-bf51-95f96c1193ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1a870b72-431c-4233-ac64-ef825af49ef8 Environmental → Air → Unknown EF 3.1 kg 2
52223b22-c4da-48f9-a2ce-2e93e1912456 Environmental → Ground → Agricultural EF 3.1 kg 2
56b4d349-5bd7-47cb-ac12-1e5cb6f52273 Environmental → Ground → Non-agricultural EF 3.1 kg 2
12e6a259-970f-4842-a801-3244dc984e9e Environmental → Ground → Unknown EF 3.1 kg 2
32d61042-daf5-4523-8fc5-44814dafccbc Environmental → Water → Long-term EF 3.1 kg 0
504abf7d-ce95-44bf-86c8-31e192995838 Environmental → Water → Ocean EF 3.1 kg 2
1fef6045-b978-4fb5-a917-075c8fd5f633 Environmental → Water → Surface water EF 3.1 kg 2
3d7b0140-51c8-4079-987e-5857dba3ca64 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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