3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid

Base Information

• Chemical Name: 3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid
• CAS No.: 857284-23-2
• Molecular Formula: C10H9 N3 O2
• Molecular Weight: 203.2
• Hs Code.: 2933990090
• European Community (EC) Number: 869-788-9
• DSSTox Substance ID: DTXSID20390253
• Wikidata: Q82186790
• Mol file: 857284-23-2.mol

Synonyms:857284-23-2;3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid;3-(1,2,4-triazol-1-ylmethyl)benzoic acid;3-[1,2,4]Triazol-1-ylmethyl-benzoic acid;3-[(1h-1,2,4-triazol-1-yl)methyl]benzoic acid;3-((1H-1,2,4-Triazol-1-yl)methyl)benzoic acid;SCHEMBL3639750;DTXSID20390253;MFCD07186456;AKOS000172024;MS-22268;BB 0254966;CS-0263650;FT-0739174;EN300-88627;3-((1H-1,2,4-Triazol-1-yl)methyl)benzoicacid;A914645;Z316899204;3-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid, AldrichCPR

Chemical Property of 3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.64E-09mmHg at 25°C
• Melting Point: 209 °C
• Boiling Point: 466.7°C at 760 mmHg
• PKA: 4.05±0.10(Predicted)
• Flash Point: 236.1°C
• PSA: 68.01000
• Density: 1.34g/cm³
• LogP: 1.02460
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly, Sonicated)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.069476538
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

98%min ^*data from raw suppliers

3-(1H-1,2,4-triazol-1-ylmethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)CN2C=NC=N2