5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
Basic information
- CAS
499771-21-0- Standard SMILES
Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1- InChIKey
IRJLZHQBWAUKGA-UHFFFAOYSA-N- Molecular formula
- C11H8F3N3O2
- Average molar mass
- 271.19 g/mol
- Monoisotopic mass
- 271.05686099
Names & identifiers
- Preferred name
- 5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
- English name
- 5-METHYL-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
- Molecular formula
- C11H8F3N3O2
- Molecular weight
- 271.2
Names & synonyms
499771-21-05-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid5-methyl-1-(3-(trifluoromethyl)phenyl)-1h-1,2,3-triazole-4-carboxylic acidDTXSID40384417RefChem:303929DTXCID60335441824-014-95-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid5-methyl-1-[3-(trifluoromethyl)phenyl]-4-triazolecarboxylic acidCDS1_000375Maybridge1_002663DivK1c_001415
Show more names
5-METHYL-1-(3-TRIFLUOROMETHYLPHENYL)-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-[3-(trifluoromethyl)phenyl]-
SCHEMBL4018661HMS549B01IRJLZHQBWAUKGA-UHFFFAOYSA-NSTL139231AKOS001359113BS-4917CS-0288578EN300-26954
Database identifiers
- CAS
499771-21-0- PubChem CID
- 2804089
- DTXSID
DTXSID40384417- EC Number
- 824-014-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Melting point
- 155 °C · 155 °C
- Boiling point
- 426.1 · 426.1±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 3.26 · 3.26±0.50(Predicted)
- CAS DataBase Reference
- 499771 · 499771-21-0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P312-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 5 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H303-H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P312-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses5-Methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic Acid is used as a reactant in the preparation of novel therapeutic compounds containing heterocylic carboxamide cores for use as kinase inhibitors.
Suppliers
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Related reactions
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Compound notes
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