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

Catalog Number	ACM138479546-2
CAS	138479-54-6
Structure
Synonyms	2-(1H-1,2,4-Triazol-1-yl)benzenecarboxylic acid
IUPAC Name	2-(1,2,4-triazol-1-yl)benzoic acid
Molecular Weight	189.17
Molecular Formula	C9H7N3O2
Canonical SMILES	C1=CC=C(C(=C1)C(=O)O)N2C=NC=N2
InChI	InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChI Key	INJKHFHZWYNONQ-UHFFFAOYSA-N
Boiling Point	429.5 ºC at 760 mmHg
Flash Point	213.6 ºC
Purity	98%
Density	1.39g/cm³
Complexity	222
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	189.053826475g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Monoisotopic Mass	189.053826475g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	68Ų