3-Bromoisonicotinic acid

C₆H₄BrNO₂CAS 13959-02-9202.01 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₄BrNO₂
Molar mass: 202.01 g/mol
Exact mass: 200.9425 Da
Melting point: 220 °C
logP: 1.54Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed87% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 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

13959-02-9

SMILES

O=C(O)c1ccncc1Br

InChIKey

AVXWWBFBRTXBRM-UHFFFAOYSA-N

InChI

InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

3 names

4-Pyridinecarboxylic acid, 3-bromo-
Isonicotinic acid, 3-bromo-
3-Bromo-4-pyridinecarboxylic acid

Work with 3-Bromoisonicotinic 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

Cinchomeronic acid490-11-967 % similar 3-Hydroxy-4-pyridinecarboxylic acid10128-71-961 % similar 1-(3-Bromopyridin-4-yl)ethanone111043-06-259 % similar 3-Fluoropyridine-4-carboxylic acid393-53-359 % similar 3-Methyl-isonicotinic acid4021-12-959 % similar 2-Bromobenzoic acid88-65-358 % similar 4-Chloronicotinic acid10177-29-454 % similar 4-Methylnicotinic acid3222-50-254 % similar

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

Same formula

4-Bromopyridine-3-carboxylic acid15366-62-8 5-Bromonicotinic acid20826-04-4 6-Bromopyridine-2-carboxylic acid21190-87-4 3-Bromopyridine-2-carboxylic acid30683-23-9 4-Bromopyridine-2-carboxylic acid30766-03-1 5-Bromopyridine-2-carboxylic acid30766-11-1 2-Bromonicotinic acid35905-85-2 1-Bromo-2-nitrobenzene577-19-5

Elsewhere

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