6-Bromo-4-hydroxycoumarin

C₉H₅BrO₃CAS 4139-61-1241.04 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₉H₅BrO₃
Molar mass: 241.04 g/mol
Exact mass: 239.9422 Da
logP: 2.26Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

4139-61-1

SMILES

C1=CC2=C(C=C1Br)C(=CC(=O)O2)O

InChIKey

KNMCTCABMSGXGR-UHFFFAOYSA-N

InChI

InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H

Weigh it out

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

Work with 6-Bromo-4-hydroxycoumarin

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-Hydroxy-6-methylcoumarin13252-83-062 % similar 6-Chloro-4-hydroxycoumarin19484-57-262 % similar 4-Hydroxycoumarin1076-38-660 % similar 2,8-Dibromodibenzofuran10016-52-153 % similar 5,7-Dihydroxycoumarin2732-18-549 % similar 6-Hydroxy-4-methylcoumarin2373-31-146 % similar 6-Bromo-4-hydroxyquinolin-2(1H)-one54675-23-946 % similar 2-Bromodibenzofuran86-76-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-2-benzofurancarboxylic acid10242-11-2

Elsewhere

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