Chloroxynil

HCID 74685

Notes Reactions

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Basic information

CAS: 1891-95-8
Standard SMILES: N#Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: YRSSHOVRSMQULE-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NO
Average molar mass: 188.01 g/mol
Monoisotopic mass: 186.95916908

Names & identifiers

Preferred name: Chloroxynil
IUPAC: 3,5-dichloro-4-hydroxybenzonitrile
English name: Chloroxynil
Molecular formula: C7H3Cl2NO
Molecular weight: 188.01

Names & synonyms

Chloroxynil3,5-Dichloro-4-hydroxybenzonitrile1891-95-8Benzonitrile, 3,5-dichloro-4-hydroxy-GI6X21WSVNDTXSID8022167RefChem:125557DTXCID002167217-572-43,5-Dichloro-4-hydroxy-benzonitrileChloroxynil [ISO]MFCD00002177

Show more names

Chloroxynil, 97+%C11550000 ChloroxynilCHLOROXYNIL PESTANAL4-Cyano-2,6-dichlorophenolPhloroglucinol Impurity 2173,5-Dichloro-4-hydroxyben...4-Hydroxy-3,5-dichlorobenzonitrile

SCHEMBL136860AC-23657CS-0051601Q27279113Caswell No. 309AEINECS 217-572-4UNII-GI6X21WSVNEPA Pesticide Chemical Code 309500

Database identifiers

CAS: 1891-95-8
PubChem CID: 74685
DTXSID: DTXSID8022167
UNII: GI6X21WSVN
EC Number: 217-572-4
Nikkaji: J7.803D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

PesticidesPesticide

Physicochemical properties

Melting point: 138 · 138-142 °C
Boiling point: 256.6 · 256.6±40.0 °C(Predicted)
Density: 1.57 · 1.57±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 4.91 · 4.91±0.23(Predicted)
color: White to Off-White
Water Solubility: Slightly soluble in water.
BRN: 1949990 · 1949990
CAS DataBase Reference: 1891 · 1891-95-8(CAS DataBase Reference)
FDA UNII: 6 X21WSVN · GI6X21WSVN
EPA Substance Registry System: Chloroxynil (1891-95-8)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338
Hazard Codes: T
Risk Statements: 23 · 23/24/25-36/37/38
Safety Statements: 2 · 2-13-45
RIDADR: 3439 · UN3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (90.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90.9%)

Safety data

wgk: 3
ridadr: UN3439
hs_code: 2926907090
risk_code: 23/24/25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 2-13-45
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H335
Precautionary statements: P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338