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6797-79-1 molecular structure
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4-chloro-2-fluoro-1-iodobenzene

ChemBase ID: 7169
Molecular Formular: C6H3ClFI
Molecular Mass: 256.4438932
Monoisotopic Mass: 255.895204
SMILES and InChIs

SMILES:
c1c(cc(c(c1)I)F)Cl
Canonical SMILES:
Clc1ccc(c(c1)F)I
InChI:
InChI=1S/C6H3ClFI/c7-4-1-2-6(9)5(8)3-4/h1-3H
InChIKey:
RSTFBOIFYXJIMR-UHFFFAOYSA-N

Cite this record

CBID:7169 http://www.chembase.cn/molecule-7169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-fluoro-1-iodobenzene
IUPAC Traditional name
4-chloro-2-fluoro-1-iodobenzene
Synonyms
4-Chloro-2-fluoroiodobenzene 99%
4-Chloro-2-fluoroiodobenzene
4-Chloro-2-fluoro-1-iodobenzene
4-Chloro-2-fluoroiodobenzene
4-氯-2-氟碘苯
4-氯-2-氟-1-碘苯
CAS Number
6797-79-1
EC Number
000-000-0
MDL Number
MFCD00079729
Beilstein Number
6288419
PubChem SID
160970476
24878524
PubChem CID
2736562

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.648937  LogD (pH = 7.4) 3.648937 
Log P 3.648937  Molar Refractivity 44.4417 cm3
Polarizability 17.343006 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
17-19°C expand Show data source
Boiling Point
107°C/18mm expand Show data source
217 °C(lit.) expand Show data source
217°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.98 g/mL at 25 °C(lit.) expand Show data source
1.980 expand Show data source
Refractive Index
1.606 expand Show data source
1.6060 expand Show data source
n20/D 1.606(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Safety Statements
26-36 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-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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
ClC6H3(F)I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541184 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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