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1559-87-1 molecular structure
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1,3-dibromo-2,4,5,6-tetrafluorobenzene

ChemBase ID: 8734
Molecular Formular: C6Br2F4
Molecular Mass: 307.8658128
Monoisotopic Mass: 305.83028688
SMILES and InChIs

SMILES:
c1(Br)c(F)c(Br)c(c(c1F)F)F
Canonical SMILES:
Fc1c(F)c(F)c(c(c1Br)F)Br
InChI:
InChI=1S/C6Br2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
InChIKey:
UCWKDDQEZQRGDR-UHFFFAOYSA-N

Cite this record

CBID:8734 http://www.chembase.cn/molecule-8734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-2,4,5,6-tetrafluorobenzene
IUPAC Traditional name
1,3-dibromo-2,4,5,6-tetrafluorobenzene
Synonyms
1,3-Dibromotetrafluorobenzene 98%
1,3-Dibromotetrafluorobenzene
1,3-Dibromotetrafluorobenzene
1,3-二溴四氟苯
CAS Number
1559-87-1
EC Number
216-326-3
MDL Number
MFCD00031533
PubChem SID
24846561
160972041
PubChem CID
73793

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0815587  LogD (pH = 7.4) 4.0815587 
Log P 4.0815587  Molar Refractivity 42.1692 cm3
Polarizability 16.182066 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)
Boiling Point
200 °C(lit.) expand Show data source
85-88°C/18mm expand Show data source
86-88°C/18mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
92°C(198°F) expand Show data source
Density
2.18 g/mL at 25 °C(lit.) expand Show data source
2.180 expand Show data source
2.237 expand Show data source
Refractive Index
1.5160 expand Show data source
1.517 expand Show data source
n20/D 1.516(lit.) 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
Br2C6F4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 102016 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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