1,4-dimethyl-5-((4-(methylbenzylamino)phenyl)azo)-1H-1,2,4-triazolium acetate
Basic information
- CAS
84000-82-8- Standard SMILES
CC(=O)[O-].CN(Cc1ccccc1)c1ccc(N=Nc2n(C)nc[n+]2C)cc1- InChIKey
GVFPCFQUWFTQGE-UHFFFAOYSA-M- Molecular formula
- C20H24N6O2
- Average molar mass
- 380.4 g/mol
- Monoisotopic mass
- 380.19607403
Names & identifiers
- Preferred name
- 1,4-dimethyl-5-((4-(methylbenzylamino)phenyl)azo)-1H-1,2,4-triazolium acetate
- IUPAC
- N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline acetate
- English name
- 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula
- C20H26N6O2
- Molecular weight
- 382.45944
Names & synonyms
EINECS 281-638-91,4-Dimethyl-5-((4-(methylbenzylamino)phenyl)azo)-1H-1,2,4-triazolium acetate1,4-DIMETHYL-5-[[4-[METHYLBENZYLAMINO]PHENYL]AZO]-1H-1,2,4-TRIAZOLIUM ACETATERefChem:416864281-638-984000-82-8DTXSID901004268(1Z,4Z)-N-Benzyl-4-[(2,4-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-ylidene)hydrazinylidene]-N-methylcyclohexa-2,5-dien-1-iminium acetateN-Benzyl-4-[(2,4-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-ylidene)hydrazinylidene]-N-methylcyclohexa-2,5-dien-1-iminium acetate1H-1,2,4-Triazolium, 1,4-dimethyl-5-[[4-methyl (phenylmethyl)amino]phenyl]azo]-, acetate
Database identifiers
- CAS
84000-82-8- PubChem CID
- 44150899
- DTXSID
DTXSID901004268- EC Number
- 281-638-9
Properties
Computed structural properties
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 492.38 ℃[at · 492.38℃[at 101 325 Pa]
- Density
- 1.2 · 1.2[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 25℃
- Water Solubility
- 248 mg/L · 248mg/L at 25℃
- LogP
- 3.05 at · 3.05 at 25℃
- Symbol(GHS)
- 7 · GHS07,GHS09,GHS05
- Signal word
- Danger
- Hazard statements
- 411 · H411-H302-H318
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 75% (9 of 12) of all reports.
Danger
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (EC: 281-638-9)
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS09,GHS05
- Hazard statements
- H411-H302-H318
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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