4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid Structure

4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid

Chemical Properties

Melting point 227 °C
Boiling point 456.9±55.0 °C(Predicted)
Density  1.34±0.1 g/cm3(Predicted)
storage temp.  2-8°C
pka 4.14±0.10(Predicted)
Appearance White to off-white Solid
InChI InChI=1S/C10H9N3O2/c14-10(15)9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey DJXUEFGFCMIONN-UHFFFAOYSA-N
SMILES C(O)(=O)C1=CC=C(CN2C=NC=N2)C=C1
Comptox DTXSID DTXSID80390254

Safety

Symbol(GHS) Exclamation Mark (GHS07)
Signal wordWarning
Hazard statements H315-H319-H335
Precautionary statements P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes  Xi
HazardClass  IRRITANT
NFPA 704:
2
2 0

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