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Molecule
ID:8951
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₃Cl₂I
Molecular Mass
272.89849
Exact Mass
271.86565346
Charge
0
InChI
InChI=1S/C6H3Cl2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChIKey
ZMPGXSFTXBOKFM-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1I)Cl
Isomeric Smiles
c1cc(c(c(c1)Cl)I)Cl
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.1102796
LogD (pH = 7.4)
4.1102796
Log P
4.1102796
Molar Refractivity
49.0301
Polarizability
19.46137
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
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RDKit
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Academic Data
Names and Identifiers
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IUPAC name
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IUPAC Traditional name
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Synonyms
Registration numbers
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
Properties
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Product Information
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Safety Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
004998
Sigma Aldrich
510459
Chemik
CHB54800
Bide Pharmatech
BD32459
A&J Pharmtech
AJA-O89
Academic Data
PubChem
140498
Names and Identifiers
IUPAC name
1,3-dichloro-2-iodobenzene
IUPAC Traditional name
1,3-dichloro-2-iodobenzene
Synonyms
1,3-Dichloro-2-iodobenzene
1,3-二氯-2-碘苯
2,6-二氯碘苯
1,3-Dichloro-2-iodobenzene
2,6-Dichloroiodobenzene
2,6-Dichloroiodobenzene
Registration numbers
CAS Number
19230-28-5
MDL Number
MFCD00060658
PubChem SID
24873503
160972258
PubChem CID
140498
Properties
Product Information
Purity
98%
Source
Linear Formula
Cl2C6H3I
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT, LIGHT SENSITIVE
Source
TSCA Listed
false
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
German water hazard class
3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
European Hazard Symbols
Irritant (Xi)
Source
Risk Statements
36/37/38
Source
Safety Statements
26
-
36
Source
Physical Property
Boiling Point
79°C/1mm
Source
Melting Point
62-64°C
Source
64-67 °C(lit.)
Source
Molecule Details
Sigma Aldrich
510459
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Irritant (Xi)