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221230-59-7 molecular structure
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1-(2-ethynylphenyl)propan-1-one

ChemBase ID: 814026
Molecular Formular: C11H10O
Molecular Mass: 158.1965
Monoisotopic Mass: 158.07316494
SMILES and InChIs

SMILES:
C(=O)(CC)c1c(cccc1)C#C
Canonical SMILES:
CCC(=O)c1ccccc1C#C
InChI:
InChI=1S/C11H10O/c1-3-9-7-5-6-8-10(9)11(12)4-2/h1,5-8H,4H2,2H3
InChIKey:
VALIUHPPCMMNDO-UHFFFAOYSA-N

Cite this record

CBID:814026 http://www.chembase.cn/molecule-814026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethynylphenyl)propan-1-one
IUPAC Traditional name
1-(2-ethynylphenyl)propan-1-one
Synonyms
1-(2-ethynylphenyl)propan-1-one
CAS Number
221230-59-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36155 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36155 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.405973  H Acceptors
H Donor LogD (pH = 5.5) 2.3822644 
LogD (pH = 7.4) 2.3822644  Log P 2.3822644 
Molar Refractivity 46.26 cm3 Polarizability 18.496584 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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