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26557-78-8 molecular structure
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4-(prop-2-yn-1-yloxy)aniline

ChemBase ID: 271868
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C(#C)COc1ccc(N)cc1
Canonical SMILES:
C#CCOc1ccc(cc1)N
InChI:
InChI=1S/C9H9NO/c1-2-7-11-9-5-3-8(10)4-6-9/h1,3-6H,7,10H2
InChIKey:
FPLSLCJCSKFAMA-UHFFFAOYSA-N

Cite this record

CBID:271868 http://www.chembase.cn/molecule-271868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-2-yn-1-yloxy)aniline
IUPAC Traditional name
4-(prop-2-yn-1-yloxy)aniline
Synonyms
4-(prop-2-yn-1-yloxy)aniline
4-(2-propyn-1-yloxy)aniline
CAS Number
26557-78-8
MDL Number
MFCD12823190
PubChem SID
164327778
PubChem CID
12668862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12668862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1065103  LogD (pH = 7.4) 1.2131847 
Log P 1.2147317  Molar Refractivity 44.8018 cm3
Polarizability 16.571302 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
Hydrophobicity(logP)
1.604 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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