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19547-00-3 molecular structure
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1-(2H5)phenyl(2H3)ethan-1-one

ChemBase ID: 150324
Molecular Formular: C8H8O
Molecular Mass: 120.14852
Monoisotopic Mass: 120.05751488
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)C
Canonical SMILES:
CC(=O)c1ccccc1
InChI:
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:
KWOLFJPFCHCOCG-UHFFFAOYSA-N

Cite this record

CBID:150324 http://www.chembase.cn/molecule-150324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H5)phenyl(2H3)ethan-1-one
IUPAC Traditional name
1-(2H5)phenyl(2H3)ethanone
Synonyms
Acetophenone-d8
苯乙酮-d8
CAS Number
19547-00-3
MDL Number
MFCD00064447
PubChem SID
162244485
24857870
PubChem CID
2724856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
296732 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.099924  H Acceptors
H Donor LogD (pH = 5.5) 1.5308933 
LogD (pH = 7.4) 1.5308933  Log P 1.5308933 
Molar Refractivity 36.4608 cm3 Polarizability 14.098897 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
19-20 °C(lit.) expand Show data source
Boiling Point
202 °C(lit.) expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
Density
1.098 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5322(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 128.04 by atom % calculation expand Show data source
Linear Formula
C6D5COCD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 296732 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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