4-Bromoindole-3-carboxaldehyde

C₉H₆BrNOCAS 98600-34-1224.06 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide

Properties

Molecular formula: C₉H₆BrNO
Molar mass: 224.06 g/mol
Exact mass: 222.9633 Da
logP: 2.74Crippen estimate
Polar surface area: 32.9 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed62.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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

98600-34-1

SMILES

C1=CC2=C(C(=C1)Br)C(=CN2)C=O

InChIKey

IPAFHZDRYAWZOB-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H

Weigh it out

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

Names and synonyms

1 names

4-Bromo-1H-indole-3-carbaldehyde

Work with 4-Bromoindole-3-carboxaldehyde

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

4-Chloroindole-3-carbaldehyde876-72-265 % similar 4-Methoxyindole-3-aldehyde90734-97-758 % similar 4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxaldehyde1000340-35-155 % similar Indole-3-carbaldehyde487-89-853 % similar 4-Benzyloxyindole-3-carboxaldehyde7042-71-951 % similar 1H-Pyrrolo[3,2-B]pyridine-3-carboxaldehyde (9ci)276862-85-247 % similar 2-Bromobenzaldehyde6630-33-747 % similar 5-Bromoindole-3-carboxaldehyde877-03-246 % similar

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

Same formula

5-Bromo-8-hydroxyquinoline1198-14-7 6-Bromo-4-hydroxyquinoline145369-94-4 6-Bromoindole-3-carbaldehyde17826-04-9 6-Bromoquinolin-2(1H)-one1810-66-8 5-Bromo-1(2H)-isoquinolinone190777-77-6 4-Cyanophenacyl bromide20099-89-2 7-Bromo-1-hydroxyisoquinoline223671-15-6 4-Bromobenzoylacetonitrile4592-94-3

Elsewhere

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