4-(1H-Imidazol-2-yl)benzoic Acid

C₁₀H₈N₂O₂CAS 108035-45-6188.19 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₈N₂O₂
Molar mass: 188.19 g/mol
Exact mass: 188.0586 Da
logP: 1.77Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

108035-45-6

SMILES

C1=CC(=CC=C1C2=NC=CN2)C(=O)O

InChIKey

YJCYHGYOXHANSY-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)

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Names and synonyms

1 names

4-(1H-Imidazol-2-yl)-benzoic acid

Work with 4-(1H-Imidazol-2-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

[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-457 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-257 % similar 4-(4-Pyridyl)benzoic acid4385-76-656 % similar 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid754214-42-155 % similar 1H-Imidazole-2-carboxylic acid16042-25-453 % similar 4-(1H-Pyrazol-5-yl)benzoic acid208511-67-553 % similar 4-(2-Pyridyl)benzoic acid4385-62-053 % similar Terephthalic acid100-21-052 % similar

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

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 3-(1H-Imidazol-1-yl)benzoic acid108035-47-8 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-2 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-5 3-(4-Hydroxyphenyl)-2(1H)-pyrazinone126247-63-0 2-(1H-Imidazol-1-yl)benzoic acid159589-67-0 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-0 4-(1-Imidazolyl)benzoic Acid17616-04-5

Elsewhere

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