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Molecule
ID:7503
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₇H₆ClI
Molecular Mass
252.48001
Exact Mass
251.92027587
Charge
0
InChI
InChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChIKey
PJYASWQMTNNSSL-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)Cl)C
Isomeric Smiles
c1c(cc(c(c1)C)Cl)I
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.019656
LogD (pH = 7.4)
4.019656
Log P
4.019656
Molar Refractivity
49.2665
Polarizability
19.158752
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Names and Identifiers
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IUPAC Traditional name
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IUPAC name
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Synonyms
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR30229
Matrix Scientific
002552
Alfa Aesar
B20974
Academic Data
PubChem
2801329
Names and Identifiers
IUPAC Traditional name
2-chloro-4-iodo-1-methylbenzene
IUPAC name
2-chloro-4-iodo-1-methylbenzene
Synonyms
2-Chloro-4-iodotoluene
2-Chloro-4-iodo-1-methylbenzene
2-Chloro-4-iodotoluene
2-氯-4-碘甲苯
Registration numbers
PubChem SID
160970810
PubChem CID
2801329
MDL Number
MFCD00040872
CAS Number
83846-48-4
Beilstein Number
3234854
EC Number
281-024-0
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
PubChem SID
•
PubChem CID
•
MDL Number
•
CAS Number
•
Beilstein Number
•
EC Number
Properties
Physical Property
Density
1.80
Source
1.800
Source
Boiling Point
145°C/35mm
Source
118-120°C/15mm
Source
145°C/35mm
Source
Refractive Index
1.6211
Source
1.6210
Source
Safety Information
false
Source
否
Source
IRRITANT
Source
Irritant/Light Sensitive
Source
Light Sensitive
Source
Download link
Source
Product Information
98%
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
GHS Precautionary statements
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Risk Statements
36/37/38
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
European Hazard Symbols
Irritant (Xi)
Source
Safety Statements
26
-
37
Source
TSCA Listed
Storage Warning
MSDS Link
Purity