Chlomethoxyfen

HCID 36250

Notes Reactions

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Basic information

CAS: 32861-85-1
Standard SMILES: COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: DXXVCXKMSWHGTF-UHFFFAOYSA-N
Molecular formula: C13H9Cl2NO4
Average molar mass: 314.12 g/mol
Monoisotopic mass: 312.99086313

Overview

Chlomethoxyfen is an aromatic ether.

Names & identifiers

Preferred name: Chlomethoxyfen
IUPAC: 4-(2,4-dichlorophenoxy)-2-methoxy-1-nitrobenzene
English name: Chlomethoxyfen
Molecular formula: C13H9Cl2NO4
Molecular weight: 314.12

Names & synonyms

ChlomethoxyfenChlormethoxynilCHLOMETHOXYNIL32861-85-15-(2,4-Dichlorophenoxy)-2-nitroanisole2,4-dichloro-1-(3-methoxy-4-nitrophenoxy)benzeneDTXSID6058055VO5437P1A2RefChem:125248DTXCID2031823251-266-1Ekkusagoni

Show more names

chlopl3468chlormetoxinylchlorometoxynil

Diphenex2,4-Dichlorophenyl 3-methoxy-4-nitrophenyl ether4-(2,4-Dichlorophenoxy)-2-methoxy-1-nitrobenzeneCCRIS 7157X-52EINECS 251-266-1UNII-VO5437P1A2BRN 2158908

Database identifiers

CAS: 32861-85-1
PubChem CID: 36250
DTXSID: DTXSID6058055
ChEMBL: CHEMBL2268939
ChEBI: CHEBI:82192
UNII: VO5437P1A2
EC Number: 251-266-1
Nikkaji: J3.806G

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 64.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 339

Experimental & physicochemical properties

Pesticides · 2 items

Herbicides

Active substance -> EU Pesticides database: Not approved

Physicochemical properties

Melting point: 113.5 °C · 113.5°C
Boiling point: 260 °C · 260 °C
Density: 1.5194 · 1.5194 (rough estimate)
refractive index: 1.62 · 1.6200 (estimate)
Water Solubility: 0.3 mg/L · 0.3mg/L(15 ºC)
Henry's Law Constant: 5.1 · 5.1×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
FDA UNII: 5437 P1A2 · VO5437P1A2
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 310 · H310
Precautionary statements: 262 · P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information2002/2076

Hazard Classes and CategoriesAcute Tox. 1 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H310
Precautionary statements: P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501

Chemistry & industry

Applications · 2 items

DescriptionChlomethoxyfen is a largely obsolete herbicide that was once used to rice weeds. It has a low aqueous solubility and is not volatile. It is not expected to persist in soil systems. It has a low oral toxicity to mammals and is a known skin, eye and respiratory tract irritant as well as being a skin sensitiser. Little is known regarding its potential to cause more serious health issues in humans. There are also significant data gaps regarding its ecotoxicology although some data suggests it is not highly toxic to aquatic organisms.

UsesChlomethoxyfen-d3 is the deuterium labeled n-Octyl β-D-glucopyranoside[1].