CAS 5311-05-7 4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine (HCID 199948)

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Basic information

CAS: 5311-05-7
Standard SMILES: COc1nc(N)nc(C(F)(F)F)n1
InChIKey: DTVMLDILWYLGLA-UHFFFAOYSA-N
Molecular formula: C5H5F3N4O
Average molar mass: 194.11 g/mol
Monoisotopic mass: 194.04154544

Names & identifiers

Preferred name: 4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine
IUPAC: 4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine
English name: 4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine
Molecular formula: C5H5F3N4O
Molecular weight: 194.11

Names & synonyms

4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine5311-05-7BRN 0612918DTXSID202011981,3,5-Triazin-2-amine, 4-methoxy-6-(trifluoromethyl)-EC 610-962-95-26-09-00409 (Beilstein Handbook Reference)RefChem:99603DTXCID20123689610-962-9MFCD01679229Tritosulfuron-free amine

Show more names

Tritosulfurone Metabolite M635H0044-Methoxy-6-trifluoromethyl-[1,3,5]triazin-2-ylamine

2-amino-4-trifluoromethyl-6-methoxy-1,3,5-triazine2-amino-4-methoxy-6-(trifluoromethyl)-1,3,5-triazineSCHEMBL5998835MSK11397SB73417SY333101DB-028949NS00007055

Database identifiers

CAS: 5311-05-7
PubChem CID: 199948
DTXSID: DTXSID20201198
EC Number: 610-962-9
Nikkaji: J1.086.257D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 73.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physicochemical properties

Melting point: 163 · 163-165.5℃ (water ethanol )
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
Stability: Hygroscopic
InChI: 1S/C5H5F3N4O/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)
InChIKey: DTVMLDILWYLGLA-UHFFFAOYSA-N
SMILES: FC(F)(F)c1nc(nc(n1)OC)N
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 142 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 10-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11162

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07,GHS08
Storage Class: 11 - Combustible Solids
Hazard statements: H361-H302
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 4 OralRepr. 2
Precautionary statements: P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Applications

Uses4-Methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine can be used as reactant/reagent in preparation of N-phenylsulfony-N''-pyrimidinylureas as herbicides.