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Molecule
ID:6839
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₇H₆BrCl
Molecular Mass
205.47954
Exact Mass
203.93413987
Charge
0
InChI
InChI=1S/C7H6BrCl/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey
OZFQMHJKAODEON-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)Cl
Isomeric Smiles
c1(ccc(c(c1)C)Cl)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.8594644
LogD (pH = 7.4)
3.8594644
Log P
3.8594644
Molar Refractivity
43.5268
Polarizability
16.796583
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
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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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Names and Identifiers
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Synonyms
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IUPAC Traditional name
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IUPAC name
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
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MP Biomedicals
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR1599
Matrix Scientific
001657
MP Biomedicals
05202343
Sigma Aldrich
516791
Chemik
CHB53971
Alfa Aesar
A10602
Bide Pharmatech
BD34056
A&J Pharmtech
AJA-O5256
Academic Data
PubChem
609899
Names and Identifiers
Synonyms
5-Bromo-2-chlorotoluene
4-Bromo-1-chloro-2-methylbenzene
5-溴-2-氯甲苯
5-Bromo-2-chlorotoluene
4-Bromo-1-chloro-2-methylbenzene
IUPAC Traditional name
4-bromo-1-chloro-2-methylbenzene
IUPAC name
4-bromo-1-chloro-2-methylbenzene
Registration numbers
PubChem SID
160970146
24873587
PubChem CID
609899
MDL Number
MFCD00018503
CAS Number
54932-72-8
Beilstein Number
3234896
Molecule Details
MP Biomedicals
05202343
MP Biomedicals Rare Chemical collection
Sigma Aldrich
516791
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
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PubChem SID
•
PubChem CID
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MDL Number
•
CAS Number
•
Beilstein Number
Properties
Physical Property
Density
1.53
Source
1.549
Source
1.55 g/mL at 25 °C(lit.)
Source
Boiling Point
115-117°C/20mm
Source
90-93°C/10mm
Source
98-100 °C/25 mmHg(lit.)
Source
90-93°C/10mm
Source
1.5745
Source
n20/D 1.575(lit.)
Source
96°C
Source
>230 °F
Source
>110 °C
Source
96°C(205°F)
Source
Safety Information
IRRITANT
Source
Irritant/Light Sensitive
Source
Download link
Source
Download link
Source
Download link
Source
Product Information
98%
Source
Download link
Source
CH3C6H3(Br)Cl
Source
TSCA Listed
false
Source
否
Source
Personal Protective Equipment
Eyeshields, Gloves
Source
German water hazard class
3
Source
European Hazard Symbols
Irritant (Xi)
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
Safety Statements
26
-
37
Source
Risk Statements
36/38
Source
GHS Hazard statements
H315
-
H319
Source
GHS Precautionary statements
P280
-
P305+P351+P338
-
P302+P352
-
P321
-
P362
-
P332+P313
Source
Refractive Index
Flash Point
Storage Warning
MSDS Link
Purity
Certificate of Analysis
Linear Formula