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64695-78-9 molecular structure
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1,2-dibromo-4,5-difluorobenzene

ChemBase ID: 8703
Molecular Formular: C6H2Br2F2
Molecular Mass: 271.8848864
Monoisotopic Mass: 269.8491305
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)F)F)Br)Br
Canonical SMILES:
Fc1cc(Br)c(cc1F)Br
InChI:
InChI=1S/C6H2Br2F2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
InChIKey:
JTEZQWOKRHOKDG-UHFFFAOYSA-N

Cite this record

CBID:8703 http://www.chembase.cn/molecule-8703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-4,5-difluorobenzene
IUPAC Traditional name
1,2-dibromo-4,5-difluorobenzene
Synonyms
1,2-Dibromo-4,5-difluorobenzene
1,2-Dibromo-4,5-difluorobenzene
1,2-Dibromo-4,5-difluorobenzene 98%
1,2-二溴-4,5-二氟苯
CAS Number
64695-78-9
EC Number
265-021-1
MDL Number
MFCD00009890
Beilstein Number
1941132
PubChem SID
24855998
160972010
PubChem CID
94949

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.796155  LogD (pH = 7.4) 3.796155 
Log P 3.796155  Molar Refractivity 41.7364 cm3
Polarizability 16.105837 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
31-35°C expand Show data source
33-35 °C(lit.) expand Show data source
34°C expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
44°C expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
Br2C6H2F2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Apollo Scientific Apollo Scientific
Sigma Aldrich - 264237 external link
Packaging
10 g in glass bottle
Apollo Scientific Ltd - PC2231 external link
see: J. Chem. Soc., Perkin 1, 2729 (1995), a study of lithiation under different conditions.

REFERENCES

REFERENCES

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  • • For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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