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33311-29-4 molecular structure
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4-(2-methoxyethoxy)aniline

ChemBase ID: 20107
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1(N)ccc(cc1)OCCOC
Canonical SMILES:
COCCOc1ccc(cc1)N
InChI:
InChI=1S/C9H13NO2/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5H,6-7,10H2,1H3
InChIKey:
DIOBEQCFVVJJBU-UHFFFAOYSA-N

Cite this record

CBID:20107 http://www.chembase.cn/molecule-20107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methoxyethoxy)aniline
IUPAC Traditional name
4-(2-methoxyethoxy)aniline
Synonyms
4-(2-Methoxyethoxy)aniline
CAS Number
33311-29-4
MDL Number
MFCD03004838
PubChem SID
160983414
PubChem CID
3879885

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8056453  LogD (pH = 7.4) 0.9376969 
Log P 0.93967307  Molar Refractivity 48.2651 cm3
Polarizability 18.359175 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)
0.754 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% 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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