Basic information
- CAS
125306-83-4- Standard SMILES
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1- InChIKey
HFEJHAAIJZXXRE-UHFFFAOYSA-N- Molecular formula
- C16H22N4O3S
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.14126175
Overview
Cafenstrole is a member of the class of thiazoles that is 1,2,4-triazolethat is substituted at positiosn 1 and 3 by diethylaminocarbonyl and 3-mesitylsulfonyl groups, respectively. An animitotic, it is used to control of grassy weeds in rice paddys. Not approved for use in the European Union. It has a role as a herbicide, an agrochemical and an antimitotic. It is a member of benzenes, a member of triazoles and a sulfone.
Names & identifiers
- Preferred name
- Cafenstrole
- IUPAC
- N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
- English name
- CAFENSTROLE
- Molecular formula
- C16H22N4O3S
- Molecular weight
- 350.44
Names & synonyms
Cafenstrole125306-83-4N,N-Diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamideGRACHITORII8JP4LY7AHIMEADOWDTXSID7057949CH-9001H-1,2,4-TRIAZOLE-1-CARBOXAMIDE, N,N-DIETHYL-3-((2,4,6-TRIMETHYLPHENYL)SULFONYL)-1H-1,2,4-Triazole-1-carboxamide, N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-RefChem:122656DTXCID5031717
Show more names
Cafenstrole 0cafenstrole (pa iso)CAFENSTROLE STANDARDC10934500 CafenstroleRefametinib Impurity 12Cafenstrole in Acetonitrile
603-054-9Cafenstrole [ISO]MFCD01631150N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamiden,n-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-1h-1,2,4-triazole-1-carboxamideN,N-Diethyl-3-(mesitylsulphonyl)-1H-1,2,4-triazole-1-carboximidamide (Cafenstrole)UNII-II8JP4LY7ASCHEMBL54625
Database identifiers
- CAS
125306-83-4
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 532
Experimental & physicochemical properties
Pesticides
Herbicides
Active substance -> EU Pesticides database: Not approved
Pesticide
Physicochemical properties
- Melting point
- 115 ℃ · 115℃
- Boiling point
- 525.4 · 525.4±60.0 °C(Predicted)
- Density
- 1.26 · 1.26
- storage temp.
- 0 · 0-6°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- -1.73 · -1.73±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Henry's Law Constant
- 8 · 8.0×105 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- FDA UNII
- 8 JP4LY7A · II8JP4LY7A
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P260, P264, P270, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Warning
H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Reproductive toxicity - Category 2
Reproductive toxicity - Category 2
Chemistry & industry
Applications
DescriptionCafenstrole is a triazole rice herbicide. It has a low water solubility and is semi-volatile. It is not persistence in soil systems. It has a low level of toxicity to mammals. It shows a moderate level of toxicity to most aquatic species and birds. It is not particularly toxic to honeybees.
UsesCafenstrole is a triazole herbicide. It has the following characteristics: ①Effective on barnyardgrass and highly selective to rice; ②Effective on weeds from pre-emergence to three-leaf stage; ③The duration of effect is as long as 40 days; ④It can control other perennials and annuals at the same time Weeds; ⑤It can be used alone or mixed with other herbicides.
Upstream & downstream products
Upstream raw materials
Suppliers45 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
2 records
Compound notes
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