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54932-72-8 molecular structure
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4-bromo-1-chloro-2-methylbenzene

ChemBase ID: 6839
Molecular Formular: C7H6BrCl
Molecular Mass: 205.47954
Monoisotopic Mass: 203.93413987
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C)Cl)Br
Canonical SMILES:
Brc1ccc(c(c1)C)Cl
InChI:
InChI=1S/C7H6BrCl/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
OZFQMHJKAODEON-UHFFFAOYSA-N

Cite this record

CBID:6839 http://www.chembase.cn/molecule-6839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-chloro-2-methylbenzene
IUPAC Traditional name
4-bromo-1-chloro-2-methylbenzene
Synonyms
5-Bromo-2-chlorotoluene
4-Bromo-1-chloro-2-methylbenzene
5-Bromo-2-chlorotoluene
4-Bromo-1-chloro-2-methylbenzene
5-溴-2-氯甲苯
CAS Number
54932-72-8
MDL Number
MFCD00018503
Beilstein Number
3234896
PubChem SID
160970146
24873587
PubChem CID
609899

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8594644  LogD (pH = 7.4) 3.8594644 
Log P 3.8594644  Molar Refractivity 43.5268 cm3
Polarizability 16.796583 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)
Boiling Point
115-117°C/20mm expand Show data source
90-93°C/10mm expand Show data source
90-93°C/10mm expand Show data source
98-100 °C/25 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
96°C expand Show data source
96°C(205°F) expand Show data source
Density
1.53 expand Show data source
1.549 expand Show data source
1.55 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5745 expand Show data source
n20/D 1.575(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(Br)Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202343 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 516791 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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