3-Bromophthalide

C₈H₅BrO₂CAS 6940-49-4213.03 g/mol

Open in Covalent MOL file

Alkyl halide Ester Lactone

Properties

Molecular formula: C₈H₅BrO₂
Molar mass: 213.03 g/mol
Exact mass: 211.9473 Da
Melting point: 78 °C
Boiling point: 114–116 °C (at 0.3 Torr)
logP: 2.25Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

6940-49-4

SMILES

O=C1OC(Br)c2ccccc21

InChIKey

CLMSHAWYULIVFQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H

Weigh it out

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

Names and synonyms

11 names

1(3H)-Isobenzofuranone, 3-bromo-
Phthalide, 3-bromo-
1(3H)-Isobenzofuranone, 3-bromo-, (±)-
3-Bromo-1(3H)-isobenzofuranone
Phthalidyl bromide
(±)-3-Bromophthalide
(±)-3-Bromo-1(3H)-isobenzofuranone
NSC 60137
3-Bromo-3H-isobenzofuran-1-one
3-Bromo-3H-2-benzofuran-1-one
3-Bromo-1,3-dihydro-2-benzofuran-1-one

Reactions

3-BROMOPHTHALIDE (1(3H)-Isobenzofuranone, 3-bromo-)product

Work with 3-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

3-Phenylphthalide5398-11-856 % similar 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-249 % similar Diisopropyl phthalate605-45-848 % similar Butylphthalide6066-49-548 % similar Dicyclohexyl phthalate84-61-744 % similar Phthalic anhydride85-44-943 % similar Cyclohexyl anthranilate7779-16-041 % similar Isopropyl salicylate607-85-241 % similar

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

Same formula

5-Bromoisophthalaldehyde120173-41-3 5-Bromophthalide64169-34-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook