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3840-18-4 molecular structure
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2-(2-methylphenoxy)aniline

ChemBase ID: 19518
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
O(c1c(N)cccc1)c1c(C)cccc1
Canonical SMILES:
Cc1ccccc1Oc1ccccc1N
InChI:
InChI=1S/C13H13NO/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,14H2,1H3
InChIKey:
JYJPXACGURQSCB-UHFFFAOYSA-N

Cite this record

CBID:19518 http://www.chembase.cn/molecule-19518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenoxy)aniline
IUPAC Traditional name
aniline, 2-(o-tolyloxy)-
Synonyms
2-(2-Methylphenoxy)aniline
2-(o-Tolyloxy)aniline
CAS Number
3840-18-4
MDL Number
MFCD00025167
PubChem SID
160982825
PubChem CID
19692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.156152  LogD (pH = 7.4) 3.1580048 
Log P 3.1580284  Molar Refractivity 62.0404 cm3
Polarizability 23.591501 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
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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