5-Bromo-2-chloroisonicotinic acid

C₆H₃BrClNO₂CAS 886365-31-7236.45 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₃BrClNO₂
Molar mass: 236.45 g/mol
Exact mass: 234.9036 Da
logP: 2.20Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

886365-31-7

SMILES

C1=C(C(=CN=C1Cl)Br)C(=O)O

InChIKey

YRPRNBZLQPBYDS-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrClNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)

Weigh it out

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

Work with 5-Bromo-2-chloroisonicotinic 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

2,5-Dichloroisonicotinic acid88912-26-966 % similar 5-Amino-2-chloroisonicotinic acid58483-95-762 % similar 4,6-Dichloronicotinic acid73027-79-961 % similar Methyl 5-bromo-2-chloro-4-pyridinecarboxylate886365-28-257 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-356 % similar 2-Chloro-5-nitroisonicotinic acid907545-47-555 % similar 6-Chloro-4-methoxy-3-pyridinecarboxylic acid716362-10-654 % similar 2-Bromo-5-chlorobenzoic acid21739-93-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-1-chloro-2-nitrobenzene16588-24-2 2-Bromo-1-chloro-4-nitrobenzene16588-26-4 2-Bromo-1-chloro-3-nitrobenzene19128-48-4 1-Bromo-3-chloro-5-nitrobenzene219817-43-3 5-Bromo-6-chloropyridine-3-carboxylic acid29241-62-1 5-Bromo-2-chloronicotinic acid29241-65-4 1-Bromo-2-chloro-4-nitrobenzene29682-39-1 1-Bromo-2-chloro-3-nitrobenzene3970-37-4

Elsewhere

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