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60287-67-4 molecular structure
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2-(3-methylphenoxy)aniline

ChemBase ID: 19534
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
O(c1c(N)cccc1)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)Oc1ccccc1N
InChI:
InChI=1S/C13H13NO/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h2-9H,14H2,1H3
InChIKey:
FIOLZDYDNLDKJZ-UHFFFAOYSA-N

Cite this record

CBID:19534 http://www.chembase.cn/molecule-19534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylphenoxy)aniline
IUPAC Traditional name
2-(3-methylphenoxy)aniline
Synonyms
2-(3-Methylphenoxy)aniline
2-m-Tolyloxy-phenylamine
CAS Number
60287-67-4
MDL Number
MFCD04610242
PubChem SID
160982841
PubChem CID
2060829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2060829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.156165  LogD (pH = 7.4) 3.158005 
Log P 3.1580284  Molar Refractivity 62.0404 cm3
Polarizability 23.590536 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137 - 139°C expand Show data source
Hydrophobicity(logP)
3.692 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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