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1227958-06-6 molecular structure
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3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline

ChemBase ID: 65803
Molecular Formular: C14H24BrNOSi
Molecular Mass: 330.33596
Monoisotopic Mass: 329.08105293
SMILES and InChIs

SMILES:
c1cc(c(c(c1)Br)CCO[Si](C)(C)C(C)(C)C)N
Canonical SMILES:
Nc1cccc(c1CCO[Si](C(C)(C)C)(C)C)Br
InChI:
InChI=1S/C14H24BrNOSi/c1-14(2,3)18(4,5)17-10-9-11-12(15)7-6-8-13(11)16/h6-8H,9-10,16H2,1-5H3
InChIKey:
DMZIWLYAHCJKEC-UHFFFAOYSA-N

Cite this record

CBID:65803 http://www.chembase.cn/molecule-65803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline
IUPAC Traditional name
3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline
Synonyms
Benzenamine, 3-bromo-2-[2-[[(1,1-dimethylethyl)-dimethylsilyl]oxy]ethyl]-
CAS Number
1227958-06-6
MDL Number
MFCD22199273
PubChem SID
162031542
PubChem CID
71299187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3313656  LogD (pH = 7.4) 4.335053 
Log P 4.3351  Molar Refractivity 79.8002 cm3
Polarizability 32.46231 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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