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1189865-36-8 molecular structure
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1-[2-hydroxy(2H4)phenyl](2H3)ethan-1-one

ChemBase ID: 170074
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)C)O
Canonical SMILES:
CC(=O)c1ccccc1O
InChI:
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
InChIKey:
JECYUBVRTQDVAT-UHFFFAOYSA-N

Cite this record

CBID:170074 http://www.chembase.cn/molecule-170074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-hydroxy(2H4)phenyl](2H3)ethan-1-one
IUPAC Traditional name
1-[2-hydroxy(2H4)phenyl](2H3)ethanone
Synonyms
o-Hydroxyhypnone-d7
o-Hydroxyphenyl-d7 Methyl Ketone
Methyl 2-Hydroxyphenyl-d7 Ketone
NSC 16933-d7
NSC 44452-d7
NSC 83568-d7
NSC 9263-d7
o-Acetylphenol-d7
2-Hydroxyacetophenone-d7
CAS Number
1189865-36-8
PubChem SID
164225984
PubChem CID
45039397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H740000 external link Add to cart
PubChem 45039397 external link
Data Source Data ID Price
TRC
H740000 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.146531  H Acceptors
H Donor LogD (pH = 5.5) 1.8773183 
LogD (pH = 7.4) 1.8765558  Log P 1.877328 
Molar Refractivity 38.4417 cm3 Polarizability 14.687951 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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