3-Bromochromone

C9H5BrO2CAS 49619-82-1225.04 g/mol

Open in Covalent MOL file
OOBr
Aryl halide

Properties

Molecular formula
C9H5BrO2
Molar mass
225.04 g/mol
Exact mass
223.9473 Da
logP
2.56Crippen estimate
Polar surface area
30.2 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
49619-82-1
SMILES
C1=CC=C2C(=C1)C(=O)C(=CO2)Br
InChIKey
IQIGYNPOESZBDJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H

Weigh it out

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Work with 3-Bromochromone

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

3-Bromo-1-benzofuran59214-70-968 % similar Isoflavone574-12-956 % similar 3-Formylchromone17422-74-154 % similar 4-Oxo-4H-chromene-3-carbonitrile50743-17-454 % similar Chromone-3-carboxylic acid39079-62-450 % similar Xanthone90-47-150 % similar 4-Bromobenzofuran128868-60-042 % similar 3-Methylbenzofuran21535-97-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Bromochromone51483-92-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook