Basic information
- CAS
30125-63-4- Standard SMILES
CC(C)(C)Nc1nc(N)nc(Cl)n1- InChIKey
LMKQNTMFZLAJDV-UHFFFAOYSA-N- Molecular formula
- C7H12ClN5
- Average molar mass
- 201.66 g/mol
- Monoisotopic mass
- 201.0781231
Overview
Terbutylazine-desethyl is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
Names & identifiers
- Preferred name
- Desethylterbuthylazine
- IUPAC
- 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
- English name
- Terbuthylazine-desethyl
- Molecular formula
- C7H12ClN5
- Molecular weight
- 201.66
Names & synonyms
Desethylterbuthylazine30125-63-4NO1MX260Z26-Chloro-N-(1,1-dimethylethyl)-1,3,5-triazine-2,4-diamineRefChem:585793Terbuthylazine-desethylDesethyl TerbuthylazineDesethylterbutylazineterbutylazine-desethyl2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamineTerbuthylazin-desethyl1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-
Show more names
DeethylterbuthylazinePyrotinib Impurity 16C17303000 Terbuthylazine-desethylPesticide-Mix 60 10 μg/mL in AcetoneTERBUTHYLAZIN-DESETHYL PESTANAL 250 MG
N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamineUNII-NO1MX260Z2terbuthylazine TP1Desethyl-terbutylazineDesethyl-terbuthylazineTerbuthylazine (des-ethyl)Oprea1_439414Oprea1_718445
Database identifiers
- CAS
30125-63-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
LogP2.06
Collision Cross Section
144.71 Ų [M+H]+
143.79 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Boiling point
- 386.8 · 386.8±25.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- Flash point
- 100 °C · 100 °C
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- 3.92 · 3.92±0.10(Predicted)
- BRN
- 514392 · 514392
- Henry's Law Constant
- 2.2 · 2.2×103 mol/(m3Pa) at 25℃, Otto et al. (1997)
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
Warning
H317 (98.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationRegulation (EC) No 1107/2009 (amended)
Hazard Classes and CategoriesSkin Sens. 1 (98.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H317
- Precautionary statements
- P280
Chemistry & industry
Uses & manufacturing
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.', 'Terbuthylazin-desethyl may be used as a reference standard for the determination of terbuthylazin-desethyl in water samples using dispersed single-walled carbon nanohorns as sorbent and gas chromatography-mass spectrometry as instrumental technique.
General DescriptionTerbuthylazin-desethyl is a triazine herbicide used for the control and elimination of weeds.
Upstream & downstream products
Downstream products
Suppliers17 total
盐城通铭生物科技有限公司15195160625 · [email protected]
Syntechem Co.,Ltd[email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海毕楷科技有限公司18516304666 · [email protected]
上海倍卓生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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