4-(1H-Tetrazol-5-yl)benzoic acid

C₈H₆N₄O₂CAS 34114-12-0190.16 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₆N₄O₂
Molar mass: 190.16 g/mol
Exact mass: 190.0491 Da
logP: 0.56Crippen estimate
Polar surface area: 91.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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

34114-12-0

SMILES

C1=CC(=CC=C1C2=NNN=N2)C(=O)O

InChIKey

GEKBULKUEADYRB-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)

Weigh it out

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Names and synonyms

1 names

4-(2H-1,2,3,4-Tetraazol-5-yl)benzoic acid

Work with 4-(1H-Tetrazol-5-yl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine61414-16-261 % similar 5-[4-(2H-Tetrazol-5-yl)phenyl]-2H-tetrazole6926-49-460 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-455 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-255 % similar Terephthalic acid100-21-050 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-250 % similar 4',4'',4''',4''''-(Ethene-1,1,2,2-tetrayl)tetrabiphenyl-4-carboxylic acid1610858-96-250 % similar 5-Phenyltetrazole18039-42-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1'-Oxalyldiimidazole18637-83-7 4-Tetrazol-1-yl-benzoic acid78190-05-3

Elsewhere

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