3-(1H-Imidazol-1-yl)benzoic acid

C₁₀H₈N₂O₂CAS 108035-47-8188.19 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: 1.57Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

108035-47-8

SMILES

C1=CC(=CC(=C1)N2C=CN=C2)C(=O)O

InChIKey

WXHAKCASYYCJED-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(1H-Imidazol-1-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

3-(1H-1,2,4-Triazol-1-yl)benzoic acid167626-64-458 % similar 1-(3-Fluorophenyl)imidazole25372-42-353 % similar Isophthalic acid121-91-551 % similar 1-(3-Trifluoromethylphenyl)imidazole25371-97-548 % similar 3-(Pyridin-3-yl)benzoic acid4385-77-748 % similar 1-[4-(1H-Imidazol-1-yl)phenyl]ethanone10041-06-245 % similar 3-Fluorobenzoic acid455-38-945 % similar 3-Chlorobenzoic acid535-80-845 % similar

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

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 4-(1H-Imidazol-2-yl)benzoic Acid108035-45-6 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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