chempirical

5-Bromophthalide

C8H5BrO2CAS 64169-34-2213.03 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEsterLactone

Properties

Molecular formula
C8H5BrO2
Molar mass
213.03 g/mol
Exact mass
211.9473 Da
Melting point
98 °C
logP
2.12Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
64169-34-2
SMILES
O=C1OCc2cc(Br)ccc21
InChIKey
IUSPXLCLQIZFHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2

Weigh it out

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

Names and synonyms

5 names
  • 1(3H)-Isobenzofuranone, 5-bromo-
  • 5-Bromo-1(3H)-isobenzofuranone
  • 5-Bromoisobenzofuran-1(3H)-one
  • 5-Bromo-2-benzofuran-1(3H)-one
  • 5-Bromo-3H-isobenzofuran-1-one

Work with 5-Bromophthalide

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-Aminophthalide65399-05-560 % similar Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-956 % similar 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid4792-29-455 % similar 5-Cyanophthalide82104-74-355 % similar Phthalide87-41-255 % similar 5-Phenoxy-1(3H)-isobenzofuranone57830-14-554 % similar 4-Bromophthalic anhydride86-90-853 % similar 6-Bromo-1,4-dihydro-2H-3,1-benzoxazin-2-one1017783-09-351 % similar

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

Same formula

5-Bromoisophthalaldehyde120173-41-3 3-Bromophthalide6940-49-4

Elsewhere

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