Simeton

Simetone · G-30004 · G-30044 · Pimeton · SIMETON · Gesadural · NSC 163050 · geigy30,044

Identifikatoren & physikalische Daten

CAS No.	673-04-1
Summenformel	C8H15N5O
Durchschnittliche Molmasse	197,24 g/mol
Monoisotopische Masse	197,12766012 g/mol
SMILES	CCNc1nc(NCC)nc(OC)n1
InChIKey	HKAMKLBXTLTVCN-UHFFFAOYSA-N
PubChem CID	12654
ChEBI	CHEBI:30264
EC No.	211-601-4
DTXSID	DTXSID9042388
Lokaler Name	Simeton

XLogP	1,8
Polarare Oberfläche (TPSA)	72
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	5
Schwere Atome	14
Formalladung	0
Komplexität	143
SpringerMaterials Properties	Boiling point
Pestizide	Pesticides -> Herbicides -> Triazine herbicides -> Methylthiotriazine herbicides
LogP (Verteilungskoeffizient)	2.41
Schmelzpunkt	119°C
Siedepunkt	334.34°C (rough estimate)
Dichte	1.1685 (rough estimate)
Brechungsindex	1.8000 (estimate)
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
pKa (Säurekonstante)	4.60±0.10(Predicted)
Löslichkeit	3.2g/L(21 ºC)
BRN	11608
Henry-Konstante	1.5×104 mol/(m3Pa) at 25℃, Hilal et al. (2008)
EPA chemische Informationen	Simetone (673-04-1)

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26

HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke

HCID 12654Erstellt: 27. Oktober 2026

Simetone · G-30004 · G-30044 · Pimeton · SIMETON · Gesadural · NSC 163050 · geigy30,044

CAS No.	673-04-1
Summenformel	C8H15N5O
Durchschnittliche Molmasse	197,24 g/mol
Monoisotopische Masse	197,12766012 g/mol
SMILES	CCNc1nc(NCC)nc(OC)n1
InChIKey	HKAMKLBXTLTVCN-UHFFFAOYSA-N
PubChem CID	12654
ChEBI	CHEBI:30264
EC No.	211-601-4
DTXSID	DTXSID9042388
Lokaler Name	Simeton

XLogP	1,8
Polarare Oberfläche (TPSA)	72
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	5
Schwere Atome	14
Formalladung	0
Komplexität	143
SpringerMaterials Properties	Boiling point
Pestizide	Pesticides -> Herbicides -> Triazine herbicides -> Methylthiotriazine herbicides
LogP (Verteilungskoeffizient)	2.41
Schmelzpunkt	119°C
Siedepunkt	334.34°C (rough estimate)
Dichte	1.1685 (rough estimate)
Brechungsindex	1.8000 (estimate)
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
pKa (Säurekonstante)	4.60±0.10(Predicted)
Löslichkeit	3.2g/L(21 ºC)
BRN	11608
Henry-Konstante	1.5×104 mol/(m3Pa) at 25℃, Hilal et al. (2008)
EPA chemische Informationen	Simetone (673-04-1)

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26