Basic information
- CAS
673-04-1- Standard SMILES
CCNc1nc(NCC)nc(OC)n1- InChIKey
HKAMKLBXTLTVCN-UHFFFAOYSA-N- Molecular formula
- C8H15N5O
- Average molar mass
- 197.24 g/mol
- Monoisotopic mass
- 197.12766012
Overview
Simeton is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It is functionally related to a 6-methoxy-1,3,5-triazine-2,4-diamine.
Names & identifiers
- Preferred name
- Simeton
- IUPAC
- 2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
- English name
- SIMETON
- Molecular formula
- C8H15N5O
- Molecular weight
- 197.24
Names & synonyms
SimetonSIMETONEMethoxy simazineSimeton [BSI]4,6-Bis(ethylamino)-2-methoxy-s-triazineCaswell No. 094ANSC 163050N,N'-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamineG-30044EINECS 211-601-4EPA Pesticide Chemical Code 294200UNII-387DQL493M
Show more names
G-30004PimetonGesaduralgeigy30,044Geigy 30,044methoxysimazine
BRN 0011608AI3-60367387DQL493MNSC-163050DTXSID9042388CHEBI:302644-26-00-01314 (Beilstein Handbook Reference)4,6-BIS (ETHYLAMINO)-2-METHOXY-S-TRIAZINE
Database identifiers
- CAS
673-04-1- PubChem CID
- 12654
- DTXSID
DTXSID9042388- ChEBI
CHEBI:30264- UNII
- 387DQL493M
- EC Number
- 211-601-4
- Nikkaji
- J9.466H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
PesticidesPesticides -> Herbicides -> Triazine herbicides -> Methylthiotriazine herbicides
LogP2.41
Physicochemical properties
- Melting point
- 119 °C · 119°C
- Boiling point
- 334.34 °C · 334.34°C (rough estimate)
- Density
- 1.1685 · 1.1685 (rough estimate)
- refractive index
- 1.8 · 1.8000 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.6 · 4.60±0.10(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 3.2 g/L · 3.2g/L(21 ºC)
- BRN
- 11608 · 11608
- Henry's Law Constant
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (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 information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationPesticides -> Herbicides -> Triazine herbicides -> Methylthiotriazine herbicides
Applications
UsesSimeton-d3 (N2,N4-Diethyl-6-(methoxy-d3)-1,3,5-triazine-2,4-diamine) is deuterium labeled Simeton[1].
Suppliers30 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
上海毕楷科技有限公司18516304666
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…