4-(4H-1,2,4-Triazol-4-yl)benzoic acid
Properties
- Molecular formula
- C9H7N3O2
- Molar mass
- 189.17 g/mol
- Exact mass
- 189.0538 Da
- logP
- 0.97Crippen estimate
- Polar surface area
- 68.0 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation75% of notifiers
- H319 Causes serious eye irritation75% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
157069-48-2SMILES
C1=CC(=CC=C1C(=O)O)N2C=NN=C2InChIKey
QCNDLFQKKMPZKH-UHFFFAOYSA-NInChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 4-(4H-1,2,4-Triazol-4-yl)benzoic acid
Similar compounds
4-(1-Imidazolyl)benzoic Acid17616-04-565 % similar
4-(1H-Pyrrol-1-yl)benzoic acid22106-33-865 % similar
4-Tetrazol-1-yl-benzoic acid78190-05-360 % similar
Terephthalic acid100-21-058 % similar
Tetrakis(4-carboxyphenyl)ethylene1351279-73-652 % similar
[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-452 % similar
[1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-252 % similar
4,4',4''-Nitrilotribenzoic acid118996-38-652 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds