CAS 26198-21-0 1-Hydroxy-6-(trifluoromethyl)benzotriazole (HCID 688194)

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Basic information

CAS: 26198-21-0
Standard SMILES: On1nnc2ccc(C(F)(F)F)cc21
InChIKey: DGIBHCWBCOAPDN-UHFFFAOYSA-N
Molecular formula: C7H4F3N3O
Average molar mass: 203.12 g/mol
Monoisotopic mass: 203.03064641

Names & identifiers

Preferred name: 1-Hydroxy-6-(trifluoromethyl)benzotriazole
IUPAC: 1-hydroxy-6-(trifluoromethyl)benzotriazole
English name: 1-Hydroxy-6-(trifluoromethyl)benzotriazole
Molecular formula: C7H4F3N3O
Molecular weight: 203.12

Names & synonyms

26198-21-01-hydroxy-6-(trifluoromethyl)benzotriazoleDTXSID50350825RefChem:230889DTXCID50301892674-886-86-Trifluoromethylbenzotriazol-1-ol1-hydroxy-6-(trifluoromethyl)-1h-benzotriazole1H-Benzotriazole, 1-hydroxy-6-(trifluoromethyl)-6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-olMFCD000388066-(Trifluoromethyl)-1H-benzo[d][1,2,3]triazol-1-ol

Show more names

F-HOBt6-(TRIFLUORO-METHYL)-HOBT6-TrifluoroMethyl-benzotriazol-1-ol1-Hydro-6-(trifluoromethyl)benzotriazole6-trifluoromethyl-1-hydroxybenzotriazole1-HYDROXY-6-(TRIFLUOROMETHYL)BENZOTRIAZO1-Hydroxy-6-(trifluoromethyl)-1H-benzotriazol1-Hydroxy-6-(trifluoromethyl)benzotriazole>

C7H4F3N3O1-Hydroxy-6-trifluoromethylbenzotriazole1-Hydroxy-6-(trifluoromethyl)benzotriazol6-(Trifluoromethyl)-1H-benzotriazol-1-olMaybridge1_000309MLS000517139SCHEMBL1812769CHEMBL1890890

Database identifiers

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 50.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 223

Experimental & physicochemical properties

Solubility8.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 143 · 143-145°C
Boiling point: 328.6 · 328.6±52.0 °C(Predicted)
Density: 1.69 · 1.69±0.1 g/cm3(Predicted)
storage temp.: Store at RT.
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 6.77 · 6.77±0.58(Predicted)
color: White to Light Yellow
λmax: 362 nm · 362nm(lit.)
Stability: Possibly Shock Sensitive
InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H
InChIKey: DGIBHCWBCOAPDN-UHFFFAOYSA-N
SMILES: N1(O)C2=CC(C(F)(F)F)=CC=C2N=N1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H240 (92.7%): Heating may cause an explosion [Danger Self-reactive substances and mixtures; Organic peroxides]

P210, P234, P235, P240, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P372+P380+P373, P403, P403+P233, P405, P410, P411, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSelf-react. A (92.7%)

Safety data

ridadr: UN 1325 4.1/PG II
hs_code: 2933998090
risk_code: 5-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS02
hazard_code: Xi
safety_code: 26-36
hazard_class: 4.1
packing_group: II
Hazard statements: H315-H319-H228
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313