CAS 52287-51-1 6-Bromo-1,4-benzodioxane (HCID 104141)

Names & identifiers

Preferred name: 6-Bromo-1,4-benzodioxane
IUPAC: 6-bromo-2,3-dihydro-1,4-benzodioxine
English name: 6-Bromo-1,4-benzodioxane
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

6-Bromo-1,4-benzodioxane52287-51-13,4-Ethylenedioxybromobenzene1,4-Benzodioxin, 6-bromo-2,3-dihydro-6-Bromo-2,3-dihydro-1,4-benzodioxin4-Bromo-1,2-ethylenedioxybenzeneYF4FUZ2TQAEINECS 257-817-2DTXSID90200310RefChem:540535DTXCID90122801257-817-2

Show more names

6-Bromo-2,3-dihydro-benzo[1,4]dioxineBUTTPARK 95\50-63TIMTEC-BB SBB0033996-Bromobenzodioxane6-Bromo-1,4-benzodioxan6-Bromo-1,4-benzodiaxane3,4-ETHYLENDIOXYBROMOBENZENE

6-bromo-2,3-dihydrobenzo[b][1,4]dioxine6-bromo-2,3-dihydro-1,4-benzodioxineMFCD000407501-bromo-3,4-(ethylenedioxy)benzeneHY-W002191Z56944508Ethylendioxybromobenzene6-bromo-2,3-dihydrobenzo[1,4]dioxine

Database identifiers

CAS: 52287-51-1
PubChem CID: 104141
DTXSID: DTXSID90200310
UNII: YF4FUZ2TQA
EC Number: 257-817-2
Nikkaji: J267.338J

Properties

Computed structural properties

XLogP: 2.2
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

Boiling point: 259 · 259-260 °C(lit.)
Density: 1.598 g/mL · 1.598 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.588(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.598 · 1.598
color: Colorless to pale yellow
BRN: 6223 · 6223
InChI: InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
InChIKey: LFCURAJBHDNUNG-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2OCC1
CAS DataBase Reference: 52287 · 52287-51-1(CAS DataBase Reference)
FDA UNII: 4 FUZ2TQA · YF4FUZ2TQA
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 301 · H301+H331-H360-H410
Precautionary statements: 501 · P501-P261-P273-P270-P202-P201-P271-P264-P280-P391-P308+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29329990 · 29329990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29329990
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H301+H331-H360-H410
Precautionary statements: P501-P261-P273-P270-P202-P201-P271-P264-P280-P391-P308+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405

Chemistry & industry

Applications · 2 items

Uses6-Bromo-1,4-benzodioxane may be used as a starting reagent in the synthesis of chiral diphosphines (SYNPHOS and DIFLUORPHOS).

General Description6-Bromo-1,4-benzodioxane is an aryl halide. It can be synthesized from 1,4-benzodioxane, via bromination with bromine in acetic acid. It undergoes alkoxycarbonylation reaction with sodium tert-butoxide in the presence of CO to yield 2,3-dihydro-benzo[1,4]dioxine-6-carboxylic acid t-butyl ester.