6-Bromo-4H-1,3-benzodioxine

HCID 14520337

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Basic information

CAS: 90050-61-6
Standard SMILES: Brc1ccc2c(c1)COCO2
InChIKey: PGJVSIQVFQXHFL-UHFFFAOYSA-N
Molecular formula: C8H7BrO2
Average molar mass: 215.04 g/mol
Monoisotopic mass: 213.96294156

Names & identifiers

Preferred name: 6-Bromo-4H-1,3-benzodioxine
IUPAC: 6-bromo-4H-1,3-benzodioxine
English name: 6-Bromo-4H-1,3-benzodioxine
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

6-Bromo-4H-1,3-benzodioxine90050-61-66-Bromo-4H-benzo[d][1,3]dioxine4H-1,3-Benzodioxin, 6-bromo-6-bromo-4H-1,3-benzodioxinSCHEMBL9518303DTXSID00561242PGJVSIQVFQXHFL-UHFFFAOYSA-N6-Bromo-2H,4H-1,3-benzodioxineMFCD10703544SBB0546106-bromo-2H,4H-benzo[e]1,3-dioxin

Show more names

F95110

Database identifiers

CAS: 90050-61-6
PubChem CID: 14520337
DTXSID: DTXSID00561242

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 43 · 43-47 °C(Solv: isopropyl ether (108-20-3); hexane (110-54-3))
Boiling point: 80 · 80-90 °C(Press: 0.13 Torr)
Density: 1.598 · 1.598±0.06 g/cm3(Predicted)