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72806-66-7 molecular structure
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2-(2-methoxyethoxy)aniline

ChemBase ID: 18125
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1(c(OCCOC)cccc1)N
Canonical SMILES:
COCCOc1ccccc1N
InChI:
InChI=1S/C9H13NO2/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5H,6-7,10H2,1H3
InChIKey:
GGVZNGYEHJHVMK-UHFFFAOYSA-N

Cite this record

CBID:18125 http://www.chembase.cn/molecule-18125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyethoxy)aniline
IUPAC Traditional name
2-(2-methoxyethoxy)aniline
Synonyms
2-(2-methoxyethoxy)aniline
2-(2-Methoxy-ethoxy)-phenylamine
2-(2-Methoxyethoxy)aniline
CAS Number
72806-66-7
MDL Number
MFCD08144123
PubChem SID
160981432
PubChem CID
3018371

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.90900224  LogD (pH = 7.4) 0.939273 
Log P 0.93967307  Molar Refractivity 48.2651 cm3
Polarizability 18.361294 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.074 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C9H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00261 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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