1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
Basic information
- CAS
337980-36-6- Standard SMILES
CCOc1ccc(-n2nnc(C(=O)O)c2C)cc1- InChIKey
IJBAUJDFTIIBAH-UHFFFAOYSA-N- Molecular formula
- C12H13N3O3
- Average molar mass
- 247.25 g/mol
Names & identifiers
- Preferred name
- 1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylic acid
- English name
- 1-(4-Ethoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid
- Molecular formula
- C12H13N3O3
- Molecular weight
- 247.25
Names & synonyms
337980-36-61-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylic acid1-(4-ethoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxylic acidBBL004625STL139310AKOS000301685BS-4583CCG-126861CS-0313016ST503171081-(4-ethoxyphenyl)-5-methyl-triazole-4-carboxylic acid
Show more names
ASINEX-REAG BAS 131745971-(4-Ethoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-ethoxyphenyl)-5-methyl-
1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid
Database identifiers
- CAS
337980-36-6
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 77.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Melting point
- 166 · 166-167 °C
- Boiling point
- 466.5 · 466.5±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 3.38 · 3.38±0.50(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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