1-(2-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid

1-(2-Chlorophenyl)-1H-1,2,3-triazole-5-carboxylic Acid · 1H-1,2,3-Triazole-5-carboxylic acid, 1-(2-chlorophenyl)-

https://huagongshe.com/en/chemical/28811308

1-(2-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid molecular structure

Identifiers & Physical Properties

CAS No.	101870-66-0
Molecular formula	C9H6ClN3O2
Average molar mass	223.61 g/mol
Monoisotopic mass	223.0148541 g/mol
SMILES	O=C(O)c1cnnn1-c1ccccc1Cl
InChIKey	IUOGIYMKNMIJDD-UHFFFAOYSA-N
PubChem CID	28811308
EC No.	894-022-5

Chemical & Physical Properties

XLogP	1.8
Topological polar surface area	68
Hydrogen bond donors	1
Hydrogen bond acceptors	4
Rotatable bonds	2
Heavy atoms	15
Formal charge	0
Complexity	252
Boiling point	463.9±51.0 °C(Predicted)
Density	1.54±0.1 g/cm3(Predicted)
pKa (acidity coefficient)	3.08±0.50(Predicted)

Safety & Regulations

GHS classification	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)

GHS classification

WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (100%)