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29898-32-6 molecular structure
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2,4-dichloro-1-iodobenzene

ChemBase ID: 86906
Molecular Formular: C6H3Cl2I
Molecular Mass: 272.89849
Monoisotopic Mass: 271.86565346
SMILES and InChIs

SMILES:
Clc1c(ccc(c1)Cl)I
Canonical SMILES:
Clc1ccc(c(c1)Cl)I
InChI:
InChI=1S/C6H3Cl2I/c7-4-1-2-6(9)5(8)3-4/h1-3H
InChIKey:
ZQKJCBDCOGLKCQ-UHFFFAOYSA-N

Cite this record

CBID:86906 http://www.chembase.cn/molecule-86906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-1-iodobenzene
IUPAC Traditional name
2,4-dichloro-1-iodobenzene
Synonyms
2,4-Dichloro-1-iodobenzene
2,4-Dichloroiodobenzene
1,3-Dichloro-4-iodobenzene
2,4-Dichloro-1-iodobenzene
2,4-Dichloroiodobenzene
2,4-二氯-1-碘苯
2,4-二氯碘苯
CAS Number
29898-32-6
EC Number
249-938-4
MDL Number
MFCD00001035
Beilstein Number
2245130
PubChem SID
24857114
162074022
PubChem CID
96864

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1102796  LogD (pH = 7.4) 4.1102796 
Log P 4.1102796  Molar Refractivity 49.0301 cm3
Polarizability 19.44456 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
262-263 °C(lit.) expand Show data source
262-263°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
2.01 g/mL at 25 °C(lit.) expand Show data source
2.010 expand Show data source
Refractive Index
1.6460 expand Show data source
n20/D 1.647(lit.) expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H3I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 283533 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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