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2474-07-9 molecular structure
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[2-(4-bromophenoxy)ethyl]dimethylamine

ChemBase ID: 92571
Molecular Formular: C10H14BrNO
Molecular Mass: 244.12826
Monoisotopic Mass: 243.02587607
SMILES and InChIs

SMILES:
O(c1ccc(cc1)Br)CCN(C)C
Canonical SMILES:
CN(CCOc1ccc(cc1)Br)C
InChI:
InChI=1S/C10H14BrNO/c1-12(2)7-8-13-10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
InChIKey:
MOVOYJFCKMYLHQ-UHFFFAOYSA-N

Cite this record

CBID:92571 http://www.chembase.cn/molecule-92571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-bromophenoxy)ethyl]dimethylamine
IUPAC Traditional name
[2-(4-bromophenoxy)ethyl]dimethylamine
Synonyms
2-(4-bromophenoxy)-N,N-dimethylethylamine
1-Bromo-4-[2-(dimethylamino)ethoxy]benzene
4-Bromophenyl 2-(Dimethylamino)ethyl Ether
N,N-Dimethyl-2-(p-bromophenoxy)ethylamine
4-[2-(Dimethylamino)ethoxy]bromobenzene
2-(4-Bromophenoxy)-N,N-dimethylethylamine 97%
2-(4-Bromophenoxy)-N,N-dimethylethylamine
[2-(4-bromophenoxy)ethyl]dimethylamine
2-(4-溴苯氧基)-N,N-二甲基乙基胺
CAS Number
2474-07-9
MDL Number
MFCD00274471
PubChem SID
162079269
PubChem CID
213877

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4645655  LogD (pH = 7.4) 1.221243 
Log P 2.6029718  Molar Refractivity 58.1631 cm3
Polarizability 22.633116 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Oil expand Show data source
Hydrophobicity(logP)
3.163 expand Show data source
Storage Warning
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686380 external link
An intermediate for the synthesis of Tamoxifen.

REFERENCES

REFERENCES

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  • • Ruenitz, P.C., et al.: Biochem. Pharmacol., 34, 2807 (1985)
  • • Gilbert, J., et al.: J. Med. Chem., 40, 1104 (1985)
  • • Lashley, M.R., et al.: Bioorg. Med. Chem., 10, 4075 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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