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110178-35-3 molecular structure
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3-(2-methoxyethoxy)aniline

ChemBase ID: 21933
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1c(N)cccc1OCCOC
Canonical SMILES:
COCCOc1cccc(c1)N
InChI:
InChI=1S/C9H13NO2/c1-11-5-6-12-9-4-2-3-8(10)7-9/h2-4,7H,5-6,10H2,1H3
InChIKey:
RNNUSMIPHMAFKN-UHFFFAOYSA-N

Cite this record

CBID:21933 http://www.chembase.cn/molecule-21933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methoxyethoxy)aniline
IUPAC Traditional name
3-(2-methoxyethoxy)aniline
Synonyms
3-(2-Methoxyethoxy)aniline
CAS Number
110178-35-3
MDL Number
MFCD08691445
PubChem SID
160985240
PubChem CID
16640686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9271272  LogD (pH = 7.4) 0.93951285 
Log P 0.93967307  Molar Refractivity 48.2651 cm3
Polarizability 18.360353 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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