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215589-37-0 molecular structure
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2-ethynyl-4-methylaniline

ChemBase ID: 50717
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C(#C)c1c(ccc(c1)C)N
Canonical SMILES:
C#Cc1cc(C)ccc1N
InChI:
InChI=1S/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H3
InChIKey:
VCOACWPANOYCBP-UHFFFAOYSA-N

Cite this record

CBID:50717 http://www.chembase.cn/molecule-50717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-4-methylaniline
IUPAC Traditional name
2-ethynyl-4-methylaniline
Synonyms
2-Ethynyl-4-methylaniline
CAS Number
215589-37-0
MDL Number
MFCD11036439
PubChem SID
162055480
PubChem CID
640759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7914772  LogD (pH = 7.4) 1.808357 
Log P 1.8085766  Molar Refractivity 40.9719 cm3
Polarizability 15.837039 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35 - 36 °C 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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