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1973-22-4 molecular structure
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1973-22-4 molecular structure
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1-bromo-2-ethylbenzene

ChemBase ID: 6852
Molecular Formular: C8H9Br
Molecular Mass: 185.06106
Monoisotopic Mass: 183.98876229
SMILES and InChIs

SMILES:
 c1ccc(c(c1)CC)Br
Canonical SMILES:
 CCc1ccccc1Br
InChI:
 InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
InChIKey:
 HVRUGFJYCAFAAN-UHFFFAOYSA-N

Cite this record

CBID:6852 http://www.chembase.cn/molecule-6852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-ethylbenzene
IUPAC Traditional name
1-bromo-2-ethylbenzene
Synonyms
1-Bromo-2-ethylbenzene
1-Bromo-2-ethylbenzene
o-BROMOETHYLBENZENE
2-Ethylbromobenzene
1-溴-2-乙基苯
CAS Number
1973-22-4
EC Number
217-823-8
MDL Number
MFCD00000077
Beilstein Number
1929735
PubChem SID
160970159
24861144
PubChem CID
16089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 343315 external link Add to cart 03125 external link Add to cart
MP Biomedicals 05214359 external link Add to cart
Alfa Aesar B23449 external link Add to cart
Matrix Scientific 001674 external link Add to cart
Apollo Scientific OR4187 external link Add to cart
PubChem 16089 external link
Enamine EN300-106064 external link Add to cart
Bide Pharmatech BD6454
Data Source Data ID Price
Sigma Aldrich
343315 external link Add to cart Please log in.
03125 external link Add to cart Please log in.
MP Biomedicals
05214359 external link Add to cart Please log in.
Alfa Aesar
B23449 external link Add to cart Please log in.
Matrix Scientific
001674 external link Add to cart Please log in.
Apollo Scientific
OR4187 external link Add to cart Please log in.
Enamine
EN300-106064 external link Add to cart Please log in.
Bide Pharmatech
BD6454 Please log in.
Data Source Data ID
PubChem 16089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.6999886  LogD (pH = 7.4) 3.6999886 
Log P 3.6999886  Molar Refractivity 43.323 cm3
Polarizability 16.655815 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 1  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-68°C expand Show data source
-68°C expand Show data source
Boiling Point
198-200°C expand Show data source
199 °C(lit.) expand Show data source
199°C expand Show data source
199-200°C expand Show data source
Flash Point
170.6 °F expand Show data source
71°C expand Show data source
71°C(159°F) expand Show data source
77 °C expand Show data source
Density
1.338 expand Show data source
1.338 g/mL at 25 °C(lit.) expand Show data source
1.35 expand Show data source
Refractive Index
1.5485 expand Show data source
n20/D 1.549(lit.) expand Show data source
n20/D 1.550 expand Show data source
Hydrophobicity(logP)
4.033 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/37/38-51/53 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-61 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false expand Show data source
否 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
≥98.5% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5C6H4Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214359 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 343315 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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