5-Bromo-2,2-difluoro-1,3-benzodioxole
Basic information
- CAS
33070-32-5- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
74 records
Compound notes
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