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34264-14-7 molecular structure
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1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one

ChemBase ID: 42648
Molecular Formular: C11H10O2
Molecular Mass: 174.1959
Monoisotopic Mass: 174.06807956
SMILES and InChIs

SMILES:
C(#C)COc1ccc(C(=O)C)cc1
Canonical SMILES:
C#CCOc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C11H10O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h1,4-7H,8H2,2H3
InChIKey:
VQORXUVLMTXOMV-UHFFFAOYSA-N

Cite this record

CBID:42648 http://www.chembase.cn/molecule-42648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(prop-2-yn-1-yloxy)phenyl]ethanone
Synonyms
1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one
1-[4-(2-Propynyloxy)phenyl]-1-ethanone
CAS Number
34264-14-7
MDL Number
MFCD03001308
PubChem SID
162047411
PubChem CID
2764532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.262405  H Acceptors
H Donor LogD (pH = 5.5) 1.6013051 
LogD (pH = 7.4) 1.6013051  Log P 1.6013051 
Molar Refractivity 50.5042 cm3 Polarizability 19.162382 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72 - 74°C expand Show data source
81 - 83 °C expand Show data source
81-83°C expand Show data source
Hydrophobicity(logP)
2.401 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
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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