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Molecule
ID:106948
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₉H₁₀Br₂
Molecular Mass
277.9837
Exact Mass
275.91492432
Charge
0
InChI
InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3
InChIKey
CIHJFEWFZJQTFE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1Br)C)Br
Isomeric Smiles
Cc1cc(C)c(Br)c(C)c1Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
5.0510154
LogD (pH = 7.4)
5.0510154
Log P
5.0510154
Molar Refractivity
56.4272
Polarizability
21.330025
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
false
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
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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
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RDKit
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IUPAC Traditional name
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IUPAC name
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Synonyms
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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
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MP Biomedicals
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
PubChem
81368
Commercial Catalog
Sigma Aldrich
D41651
MP Biomedicals
05201990
Alfa Aesar
A18197
Names and Identifiers
IUPAC Traditional name
2,4-dibromo-1,3,5-trimethylbenzene
IUPAC name
2,4-dibromo-1,3,5-trimethylbenzene
Synonyms
2,4-DIBROMOMESITYLENE
2,4-Dibromomesitylene
2,4-二溴三甲基苯
2,4-Dibromo-1,3,5-trimethylbenzene
Registration numbers
CAS Number
6942-99-0
EC Number
230-100-1
PubChem SID
24893825
162088317
MDL Number
MFCD00013525
PubChem CID
81368
Beilstein Number
2208246
Properties
Product Information
Certificate of Analysis
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Source
Linear Formula
1,3,5-(CH3)3C6HBr2
Source
Purity
98%
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Signal Word
Warning
Source
Safety Statements
26
-
37/39
Source
26
-
37
Source
Risk Statements
36/37/38
Source
German water hazard class
3
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
TSCA Listed
否
Source
Physical Property
Boiling Point
278-279 °C(lit.)
Source
278-279°C
Source
Melting Point
61-63 °C(lit.)
Source
58-62°C
Source
Molecule Details
Sigma Aldrich
D41651
Packaging
25 g in glass bottle
MP Biomedicals
05201990
MP Biomedicals Rare Chemical collection
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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CAS Number
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EC Number
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PubChem SID
•
MDL Number
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PubChem CID
•
Beilstein Number
Irritant (Xi)