N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine

HCID 135779804

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Grundinformationen

CAS: 210880-92-5
Standard-SMILES: CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
Summenformel: C6H8ClN5O2S
Durchschnittliche Molmasse: 249,68 g/mol

Überblick

Clothianidin is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a neonicotinoid insectide, a xenobiotic, a nicotinic acetylcholine receptor agonist and an environmental contaminant. It is an organochlorine compound, a member of 1,3-thiazoles and a 2-nitroguanidine derivative. It is functionally related to a 2-nitroguanidine and a 2-chlorothiazole.

Namen und Bezeichner

Bevorzugter Name: N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine
IUPAC: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
Englischer Name: Clothianidin
Summenformel: C6H8ClN5O2S
Molmasse: 249.67

Namen und Synonyme

N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidineSCHEMBL2378241-(2-chlorothiazol-5-ylmethyl)-2-nitro-3-methyl-guanidineN-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidineN-(2-chloro-5-thiazolylmethyl)-N'-methyl-N''-nitroguanidineN-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N"-nitroguanidine1-(2-chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidineClothianidiclothianidineChlothianidinClothianidin TC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-1-nitro-guanidine

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Datenbank-Bezeichner

CAS: 210880-92-5
PubChem CID: 135779804
ChEBI: CHEBI:39178

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 123 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 258

Physikochemische Eigenschaften

Schmelzpunkt: 178.8 °C · 178.8 °C
Siedepunkt: 412.5 · 412.5±55.0 °C(Predicted)
Dichte: 1.61 · 1.61
Dampfdruck: 0 Pa · 0Pa at 25℃
storage temp.: 0 · 0-6°C
Löslichkeit: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.50 mg/ml
pka: 2.76 · 2.76±0.50(Predicted)
Aggregatzustand: Solid
Farbe: Off-white to light yellow
Wasserlöslichkeit: 327 mg/L · 327 mg/L at 20 ºC
Henry's Law Constant: 3.4 · 3.4×1010 mol/(m3Pa) at 25℃, MacBean (2012)
Major Application: agricultureenvironmental
InChI: 1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
SMILES: CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O
LogP: 0.7 at · 0.7 at 25℃
CAS Datenbank: 210880 · 210880-92-5
EPA chemische Informationen: Clothianidin (210880-92-5)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 1
ridadr: UN 3077 9 / PGIII
hs_code: 29341000
RTECS-Nr.: ME9565000
risk_code: 22-50/53
Toxizität: LD50 in rats (mg/kg): >5000 orally; >2000 dermally; LC50 in rats (mg/l): >6.1 inhalation; LC50 in bobwhite quail, mallard duck (ppm): >5200, >5200 (dietary); LC50 (96 hr) in rainbow trout, bluegill (mg/l): >100, >120 (Ohkawara)
hazard_code: Xn,N
safety_code: 46-60-61
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 210880-92-5(Hazardous Substances Data)
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1