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139697-98-6 molecular structure
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1-(3-ethynylphenyl)ethan-1-one

ChemBase ID: 812336
Molecular Formular: C10H8O
Molecular Mass: 144.16992
Monoisotopic Mass: 144.05751488
SMILES and InChIs

SMILES:
C(#C)c1cc(ccc1)C(=O)C
Canonical SMILES:
C#Cc1cccc(c1)C(=O)C
InChI:
InChI=1S/C10H8O/c1-3-9-5-4-6-10(7-9)8(2)11/h1,4-7H,2H3
InChIKey:
UVDLFLCDFUZLBZ-UHFFFAOYSA-N

Cite this record

CBID:812336 http://www.chembase.cn/molecule-812336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-ethynylphenyl)ethan-1-one
IUPAC Traditional name
1-(3-ethynylphenyl)ethanone
Synonyms
3-ACETYLPHENYLACETYLENE
CAS Number
139697-98-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32302 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32302 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.014788  H Acceptors
H Donor LogD (pH = 5.5) 1.6817286 
LogD (pH = 7.4) 1.6817286  Log P 1.6817286 
Molar Refractivity 41.6331 cm3 Polarizability 16.648886 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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