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202865-73-4 molecular structure
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2-bromo-4-fluoro-1-iodobenzene

ChemBase ID: 13696
Molecular Formular: C6H3BrFI
Molecular Mass: 300.8948932
Monoisotopic Mass: 299.84468832
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)Br)I
Canonical SMILES:
Fc1ccc(c(c1)Br)I
InChI:
InChI=1S/C6H3BrFI/c7-5-3-4(8)1-2-6(5)9/h1-3H
InChIKey:
GKGPZAZTXZCUMU-UHFFFAOYSA-N

Cite this record

CBID:13696 http://www.chembase.cn/molecule-13696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-fluoro-1-iodobenzene
IUPAC Traditional name
2-bromo-4-fluoro-1-iodobenzene
Synonyms
2-Bromo-4-fluoro-1-iodobenzene
2-Bromo-4-fluoro-1-iodobenzene
2-Bromo-4-fluoroiodobenzene
2-Bromo-4-fluoroiodobenzene
2-Bromo-4-fluoro-1-iodobenzene 97%
2-溴-4-氟-1-碘苯
2-溴-4-氟碘苯
CAS Number
202865-73-4
MDL Number
MFCD00142868
Beilstein Number
6288420
PubChem SID
160977003
24881497
PubChem CID
2773372

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.813645  LogD (pH = 7.4) 3.813645 
Log P 3.813645  Molar Refractivity 47.2597 cm3
Polarizability 18.516035 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
224-225 °C(lit.) expand Show data source
224-225°C expand Show data source
224-225°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.33 expand Show data source
2.323 expand Show data source
2.323 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6290 expand Show data source
1.6292 expand Show data source
n20/D 1.6280(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive 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
36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-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
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
BrC6H3(F)I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594326 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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