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40422-70-6 molecular structure
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1-bromo-3-(2-bromoethyl)benzene

ChemBase ID: 142438
Molecular Formular: C8H8Br2
Molecular Mass: 263.95712
Monoisotopic Mass: 261.89927426
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)CCBr
Canonical SMILES:
BrCCc1cccc(c1)Br
InChI:
InChI=1S/C8H8Br2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5H2
InChIKey:
ZDWCLHJHUMKCQS-UHFFFAOYSA-N

Cite this record

CBID:142438 http://www.chembase.cn/molecule-142438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(2-bromoethyl)benzene
IUPAC Traditional name
1-bromo-3-(2-bromoethyl)benzene
Synonyms
3-Bromo-1-(2-bromoethyl)benzene
3-Bromophenethyl bromide
3-溴-1-(2-溴乙基)苯
3-溴苯乙基溴
CAS Number
40422-70-6
MDL Number
MFCD07784359
PubChem SID
162236668
24883992
PubChem CID
14361216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653802 external link Add to cart Please log in.
Data Source Data ID
PubChem 14361216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.803397  LogD (pH = 7.4) 3.803397 
Log P 3.803397  Molar Refractivity 51.2862 cm3
Polarizability 19.58095 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
77-78 °C/0.1 mmHg expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.725 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.595 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-43-51/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H411 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H4CH2CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653802 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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