5-Bromo-2,2-difluoro-1,3-benzodioxole

HCID 2736271CAS 33070-32-5

Substructure search Find similar structures

Basic information

Standard SMILES: FC1(F)Oc2ccc(Br)cc2O1
InChIKey: SZRHWHHXVXSGMT-UHFFFAOYSA-N
Molecular formula: C7H3BrF2O2
Average molar mass: 237 g/mol
Monoisotopic mass: 235.92844788

Names & identifiers

Preferred name: 5-Bromo-2,2-difluoro-1,3-benzodioxole
IUPAC: 5-bromo-2,2-difluoro-1,3-benzodioxole
English name: 5-Bromo-2,2-difluorobenzodioxole
Molecular formula: C7H3BrF2O2
Molecular weight: 237

Names & synonyms

33070-32-55-bromo-2,2-difluoro-1,3-benzodioxoleDTXSID20371244RefChem:301483DTXCID40322278642-776-95-bromo-2,2-difluorobenzodioxole5-Bromo-2,2-Difluoro-2H-1,3-Benzodioxole5-Bromo-2,2-difluorobenzo[d][1,3]dioxoleMFCD002362125-bromo-2,2-difluoro-benzo[1,3]dioxoleSCHEMBL12046

Show more names

3,4-[(Difluo5-Bromo-2,2-difL5-BroMo-2,2-difluoro-benz...5-Bromo-2,2-difluoro-1,3-benzodioxole98%

4-Bromo-1,2-(difluoromethylenedioxy)benzeneAKOS0036122305-bromo-2,2-difluoro-1,3-benzodioxole, AldrichCPR5-bromo-2,2-difluorobenzo[d]1,3-dioxolene1,3-Benzodioxole, 5-bromo-2,2-difluoro-AM85729FT-0620067SCHEMBL1096709

Database identifiers

CAS: 33070-32-5
PubChem CID: 2736271
DTXSID: DTXSID20371244
EC Number: 642-776-9
Nikkaji: J2.002.298A

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Boiling point: 78 · 78-79°C 20mm
Density: 1 · 1,74 g/cm3
refractive index: 1.4967 · 1.4967
Flash point: 75 °C · >75°C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Miscible with hexane.
form: clear liquid
color: Colorless to Almost colorless
BRN: 1425209 · 1425209
InChI: InChI=1S/C7H3BrF2O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
InChIKey: SZRHWHHXVXSGMT-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2OC1(F)F
CAS DataBase Reference: 33070 · 33070-32-5(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36-41
Safety Statements: 26 · 26-36
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Aquatic Chronic 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Safety data

wgk: WGK 3
hs_code: 2934999090
risk_code: 36-41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Aquatic Chronic 2
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

Uses5-Bromo-2,2-difluoro-1,3- benzodioxole is used as a precursor in organic synthesis. It is used to prepare 5-bromo-2,2-difluoro-1,3-benzodioxole-4-carboxylic acid. It serves as an intermediate in active pharmaceutical ingredients, agrochemicals and in dyestuff field.