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2725-82-8 molecular structure
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1-bromo-3-ethylbenzene

ChemBase ID: 86986
Molecular Formular: C8H9Br
Molecular Mass: 185.06106
Monoisotopic Mass: 183.98876229
SMILES and InChIs

SMILES:
Brc1cc(ccc1)CC
Canonical SMILES:
CCc1cccc(c1)Br
InChI:
InChI=1S/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
InChIKey:
ZRFJYAZQMFCUIX-UHFFFAOYSA-N

Cite this record

CBID:86986 http://www.chembase.cn/molecule-86986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-ethylbenzene
IUPAC Traditional name
1-bromo-3-ethylbenzene
Synonyms
1-Bromo-3-ethylbenzene
3-Ethylbromobenzene
1-bromo-3-ethylbenzene
3-Ethylbromobenzene
1-Bromo-3-ethylbenzene
1-溴-3-乙基苯
CAS Number
2725-82-8
MDL Number
MFCD00156128
PubChem SID
162074102
PubChem CID
123170

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6999886  LogD (pH = 7.4) 3.6999886 
Log P 3.6999886  Molar Refractivity 43.323 cm3
Polarizability 16.654518 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
76-78°C/10mm expand Show data source
76-78°C/10mm expand Show data source
Density
1.3493 expand Show data source
Hydrophobicity(logP)
4.033 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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