5-Bromonicotinic acid

C6H4BrNO2CAS 20826-04-4202.01 g/mol

Open in Covalent MOL file
OHONBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C6H4BrNO2
Molar mass
202.01 g/mol
Exact mass
200.9425 Da
Melting point
182–183 °C
logP
1.54Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 82 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
20826-04-4
SMILES
O=C(O)c1cncc(Br)c1
InChIKey
FQIUCPGDKPXSLL-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

Weigh it out

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Names and synonyms

7 names
  • 3-Pyridinecarboxylic acid, 5-bromo-
  • Nicotinic acid, 5-bromo-
  • 5-Bromo-3-pyridinecarboxylic acid
  • 3-Carboxy-5-bromopyridine
  • NSC 9461
  • 5-Bromopyridinyl-3-carboxylic acid
  • 5-Bromo-3-pyridincarboxylic acid

Work with 5-Bromonicotinic 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

Dinicotinic acid499-81-073 % similar 5-Hydroxynicotinic acid27828-71-361 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-961 % similar 3,5-Dibromobenzoic acid618-58-661 % similar 5-Chloronicotinic acid22620-27-559 % similar 5-Aminonicotinic acid24242-19-159 % similar 5-Methylnicotinic acid3222-49-959 % similar 5-Fluoronicotinic acid402-66-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromoisonicotinic acid13959-02-9 4-Bromopyridine-3-carboxylic acid15366-62-8 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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