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33070-32-5 molecular structure
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5-bromo-2,2-difluoro-2H-1,3-benzodioxole

ChemBase ID: 52982
Molecular Formular: C7H3BrF2O2
Molecular Mass: 236.9983264
Monoisotopic Mass: 235.92844778
SMILES and InChIs

SMILES:
O1C(Oc2c1ccc(c2)Br)(F)F
Canonical SMILES:
Brc1ccc2c(c1)OC(O2)(F)F
InChI:
InChI=1S/C7H3BrF2O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
InChIKey:
SZRHWHHXVXSGMT-UHFFFAOYSA-N

Cite this record

CBID:52982 http://www.chembase.cn/molecule-52982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,2-difluoro-2H-1,3-benzodioxole
IUPAC Traditional name
5-bromo-2,2-difluoro-1,3-benzodioxole
Synonyms
5-Bromo-2,2-difluoro-1,3-benzodioxole
4-Bromo-1,2-[(difluoromethylene)dioxy]benzene
3,4-[(Difluoromethylene)dioxy]bromobenzene
5-Bromo-2,2-difluoro-1,3-benzodioxole
4-Bromo-1,2-(difluoromethylenedioxy)benzene
5-Bromo-2,2-difluoro-1,3-benzodioxole 98%
5-溴-2,2-二氟-1,3-苯并二噁唑
CAS Number
33070-32-5
MDL Number
MFCD00236212
Beilstein Number
1425209
PubChem SID
162057745
PubChem CID
2736271

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7579763  LogD (pH = 7.4) 3.7579763 
Log P 3.7579763  Molar Refractivity 37.5176 cm3
Polarizability 15.61728 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
78-79°C/20mm expand Show data source
78-79°C/20mm expand Show data source
83-85°C/20mmHg expand Show data source
Density
1.74 expand Show data source
1.740 expand Show data source
Refractive Index
1.4967 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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