Ioxynil octanoate
Basic information
- CAS
3861-47-0- Standard SMILES
CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I- InChIKey
QBEXFUOWUYCXNI-UHFFFAOYSA-N- Molecular formula
- C15H17I2NO2
- Average molar mass
- 497.11 g/mol
- Monoisotopic mass
- 496.93487
Overview
Ioxynil octanoate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- Ioxynil octanoate
- IUPAC
- (4-cyano-2,6-diiodophenyl) octanoate
- English name
- IOXYNIL OCTANOATE
- Molecular formula
- C15H17I2NO2
- Molecular weight
- 497.11
Names & synonyms
Ioxynil octanoate3861-47-04-Cyano-2,6-diiodophenyl octanoate3,5-Diiodo-4-octanoyloxybenzonitrile3,5-Diiodo-4-hydroxybenzonitrile octanoateIoxynil octanoate [BSI:ISO]RIP-15830OxytrilOctanoic acid, 4-cyano-2,6-diiodophenyl esterBenzonitrile, 3,5-diiodo-4-hydroxy-, octanoateBenzonitrile, 3,5-diiodo-4-octanoyloxy-M&B 11,461
Show more names
m&b11,461'LGC' (1621)M and B-11461ZOXYNILOCTANOATEIoxynil-octanoatanalyticalstandardHPLCIOXYNIL OCTANOATE STANDARD
EINECS 223-375-475K1F1JBKRBRN 2756640STELLOX4-Cyano-2,6-dijodphenol caprysaeureesterBENTROL LOctanoic acid, ester with 4-hydroxy-3,5-diiodobenzonitrile3,5-Dijod-4-hydroxy-benzonitril caprysaeureester
Database identifiers
- CAS
3861-47-0- PubChem CID
- 19730
- DTXSID
DTXSID8042054- ChEMBL
CHEMBL2272565- ChEBI
CHEBI:81928- UNII
- 75K1F1JBKR
- EC Number
- 223-375-4
- Nikkaji
- J3.063E
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 341
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticides (parent, predecessor)
LogP6.8
Collision Cross Section183.55 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Melting point
- 52 · 52-62 °C
- Boiling point
- 469.5 · 469.5±45.0 °C(Predicted)
- Density
- 1.7974 · 1.7974 (estimate)
- storage temp.
- 0 · 0-6°C
- BRN
- 2756640 · 2756640
- EWG's Food Scores
- 2 · 2-4
- FDA UNII
- 75 K1F1JBKR · 75K1F1JBKR
- EPA Substance Registry System
- Ioxynil octanoate (3861-47-0)
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
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
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P318, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Danger
H301+H311 (83.1%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P203, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P316, P318, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationIoxynil octanoate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Octanoic acid, 4-cyano-2,6-diiodophenyl ester: Human health tier I assessment
Hazard Classes and Categories
Acute Tox. 3 (100%)
Reproductive toxicity - category 2
Acute toxicity (Oral) - Category 4
Hazardous to the aquatic environment (Acute) - Category 1
Repr. 2
Safety data
- wgk
- 3
- rtecs
- RH0410000
- ridadr
- 2588
- risk_code
- 25-36-43-63-50/53
- Signal word
- Danger
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)
Applications
UsesIoxynil octanoate is used for post-emergence control of annual broadleaf weeds, suitable for cereal crops, sugar beets and onions, etc.
Additional notes
DefinitionChEBI: Ioxynil octanoate is a benzoate ester and a member of phenols.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…