Fluorodifen

HCID 27295

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 15457-05-3
Standard SMILES: O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: HHMCAJWVGYGUEF-UHFFFAOYSA-N
Molecular formula: C13H7F3N2O5
Average molar mass: 328.2 g/mol
Monoisotopic mass: 328.03070598

Overview

Fluorodifen is an aromatic ether.

Names & identifiers

Preferred name: Fluorodifen
IUPAC: 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
English name: Fluorodifen
Molecular formula: C13H7F3N2O5
Molecular weight: 328.2

Names & synonyms

FluorodifenPreforan15457-05-3Fluorodiphen2-Nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzeneBenzene, 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)-p-Nitrophenyl 2-nitro-4-(trifluoromethyl)phenyl ether4-Nitrophenyl 4-(trifluoromethyl)-2-nitrophenyl etherC-6989DTXSID7037553H4154A0WOPNSC-58415

Show more names

FlurodifenC 6989C 6929PreferanNSC 58415PREFORAN(R)

DTXCID50175534-Nitrophenyl alpha,alpha,alpha-trifluoro-2-nitro-p-tolyl etherp-Nitrophenyl alpha,alpha,alpha-trifluoro-2-nitro-p-tolyl etherRefChem:140930239-474-0SoyexFluorodifeneFluordifen

Database identifiers

CAS: 15457-05-3
PubChem CID: 27295
DTXSID: DTXSID7037553
ChEMBL: CHEMBL1892429
ChEBI: CHEBI:5116
UNII: H4154A0WOP
EC Number: 239-474-0
Nikkaji: J3.132A

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 440

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

Pesticides · 3 items

Herbicides

Active substance -> EU Pesticides database: Not approved

Pesticide (Fluorodifen) -> USDA PDB

LogP3.7

Collision Cross Section162.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7037553]

Physicochemical properties

Melting point: 94 ℃ · 94℃
Boiling point: 371.1 · 371.1±42.0 °C(Predicted)
Density: 1.5601 · 1.5601 (estimate)
solubility: Chloroform (Slightly), Methanol (Slightly)
color: Yellowish-brown crystals
Water Solubility: 2 mg/L · 2mg/L(20 ºC)
BRN: 2018474 · 2018474
Henry's Law Constant: 6.5 · 6.5×102 mol/(m3Pa) at 25℃, MacBean (2012)
Major Application: agricultureenvironmental
InChI: 1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
InChIKey: HHMCAJWVGYGUEF-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1
FDA UNII: 4154 A0WOP · H4154A0WOP
EPA Substance Registry System: Fluorodifen (15457-05-3)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 319 · H319-H332-H400
Precautionary statements: 273 · P273-P304+P340+P312-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,N
Risk Statements: 36 · 36-50/53
Safety Statements: 26 · 26-60-61
RIDADR: 3077 · UN3077 9/PG 3
WGK Germany: 2 · 2
RTECS: 2750000 · KO2750000
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 InhalationAquatic · Acute Tox. 4 InhalationAquatic Acute 1Eye Irrit. 2
Toxicity: 50 orl-rat: · LD50 orl-rat: 9000 mg/kg FMCHA2 -,C194,83

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2002/2076

Hazard Classes and CategoriesEye Irrit. 2 (92.9%)

Toxicology

Acute Toxicity LinkChemical: FLUORODIFEN

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
tsca: TSCA listed
rtecs: KO2750000
ridadr: UN3077 9/PG 3
Toxicity: LD50 orl-rat: 9000 mg/kg FMCHA2 -,C194,83
risk_code: 36-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N
safety_code: 26-60-61
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H332-H400
Hazard Classifications: Acute Tox. 4 InhalationAquatic Acute 1Eye Irrit. 2
Precautionary statements: P273-P304+P340+P312-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationHERBICIDES

General Manufacturing InformationBenzene, 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)-: INACTIVE

Applications

UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.