5-Bromo-1H-indole-2-carboxylic acid

C₉H₆BrNO₂CAS 7254-19-5240.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆BrNO₂
Molar mass: 240.06 g/mol
Exact mass: 238.9582 Da
logP: 2.63Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

7254-19-5

SMILES

C1=CC2=C(C=C1Br)C=C(N2)C(=O)O

InChIKey

YAULOOYNCJDPPU-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

5-Bromoindole-2-carboxylic acid

Work with 5-Bromo-1H-indole-2-carboxylic 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

5-Hydroxyindole-2-carboxylic acid21598-06-169 % similar Indole-2,5-dicarboxylic acid117140-77-967 % similar 5-Methylindole-2-carboxylic acid10241-97-163 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-263 % similar 5-Amino-1H-indole-2-carboxylic acid152213-40-663 % similar 5-Fluoroindole-2-carboxylic acid399-76-863 % similar Indole-2-carboxylic acid1477-50-561 % similar 5-Methoxy-1H-indole-2-carboxylic acid4382-54-159 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-1H-indole-3-carboxylic acid10406-06-1 4-Bromo-5-methyl-2,3-indolinedione147149-84-6 6-Bromo-1H-indole-2-carboxylic acid16732-65-3 N-(Bromomethyl)phthalimide5332-26-3 6-Bromo-4-hydroxyquinolin-2(1H)-one54675-23-9 4-Bromo-7-methylisatin874375-17-4

Elsewhere

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