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3032-81-3 molecular structure
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1,3-dichloro-5-iodobenzene

ChemBase ID: 78840
Molecular Formular: C6H3Cl2I
Molecular Mass: 272.89849
Monoisotopic Mass: 271.86565346
SMILES and InChIs

SMILES:
Clc1cc(cc(c1)I)Cl
Canonical SMILES:
Clc1cc(Cl)cc(c1)I
InChI:
InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
InChIKey:
AATPRMRVLQZEHB-UHFFFAOYSA-N

Cite this record

CBID:78840 http://www.chembase.cn/molecule-78840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-5-iodobenzene
IUPAC Traditional name
1,3-dichloro-5-iodobenzene
Synonyms
3,5-Dichloroiodobenzene
3,5-Dichloroiodobenzene
1,3-dichloro-5-iodobenzene
3,5-Dichloroiodobenzene
1,3-Dichloro-5-iodobenzene
3,5-二氯碘苯
1,3-二氯-5-碘苯
CAS Number
3032-81-3
EC Number
221-216-3
MDL Number
MFCD00001047
Beilstein Number
2242455
PubChem SID
162043603
24851552
PubChem CID
76424

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 19.431341 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
55-59°C expand Show data source
56-58 °C(lit.) expand Show data source
57 - 58°C expand Show data source
Boiling Point
127°C/20mm expand Show data source
Hydrophobicity(logP)
4.691 expand Show data source
Storage Warning
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
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
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
Cl2C6H3I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192546 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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