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81090-37-1 molecular structure
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4-bromo-N,2-diethylaniline

ChemBase ID: 297521
Molecular Formular: C10H14BrN
Molecular Mass: 228.12886
Monoisotopic Mass: 227.03096145
SMILES and InChIs

SMILES:
CCc1cc(ccc1NCC)Br
Canonical SMILES:
CCNc1ccc(cc1CC)Br
InChI:
InChI=1S/C10H14BrN/c1-3-8-7-9(11)5-6-10(8)12-4-2/h5-7,12H,3-4H2,1-2H3
InChIKey:
BDJLKPUFQWYGBC-UHFFFAOYSA-N

Cite this record

CBID:297521 http://www.chembase.cn/molecule-297521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N,2-diethylaniline
IUPAC Traditional name
4-bromo-N,2-diethylaniline
Synonyms
4-Bromo-N,2-diethylaniline
4-溴-N,2-二乙基苯胺
CAS Number
81090-37-1
MDL Number
MFCD00204183
PubChem SID
180683052
PubChem CID
23053415

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 23053415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4760275  LogD (pH = 7.4) 3.5288575 
Log P 3.5295746  Molar Refractivity 58.2654 cm3
Polarizability 21.468714 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
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GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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