4-Bromoisatin

C₈H₄BrNO₂CAS 20780-72-7226.03 g/mol

Open in Covalent MOL file

Amide Aryl halide Ketone Lactam

Properties

Molecular formula: C₈H₄BrNO₂
Molar mass: 226.03 g/mol
Exact mass: 224.9425 Da
logP: 1.58Crippen estimate
Polar surface area: 46.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H312 Harmful in contact with skin22.2% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled22.2% of notifiers
H335 May cause respiratory irritation22.2% of notifiers

Aggregated from 9 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

20780-72-7

SMILES

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

InChIKey

ITRAKBJPMLKWIW-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)

Weigh it out

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

Work with 4-Bromoisatin

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-Chloroisatin6344-05-464 % similar 4-Fluoro-1H-indole-2,3-dione346-34-962 % similar Isatin91-56-553 % similar 4-Bromo-5-methyl-2,3-indolinedione147149-84-653 % similar 4-Bromo-7-methylisatin874375-17-453 % similar 4,6-Dichloro-1H-indole-2,3-dione18711-15-444 % similar 4,7-Dichloroisatin18711-13-243 % similar 2,6-Dibromobenzoic acid601-84-341 % similar

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

Same formula

7-Bromoisatin20780-74-9 N-Bromophthalimide2439-85-2 6-Bromoisatin6326-79-0 4-Bromophthalimide6941-75-9 5-Bromoisatin87-48-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook