Home > Compound List > Compound details
MFCD00038750 molecular structure
click picture or here to close

1-(4-hydroxy-2-methoxyphenyl)ethan-1-one

ChemBase ID: 92295
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)O)OC)C
Canonical SMILES:
COc1cc(O)ccc1C(=O)C
InChI:
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3
InChIKey:
XPHIPEXPAGCEBM-UHFFFAOYSA-N

Cite this record

CBID:92295 http://www.chembase.cn/molecule-92295.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxy-2-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(4-hydroxy-2-methoxyphenyl)ethanone
Synonyms
4'-Hydroxy-2'-methoxyacetophenone
MDL Number
MFCD00038750
PubChem SID
162078993
PubChem CID
529402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8814 external link Add to cart Please log in.
Data Source Data ID
PubChem 529402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.833671  H Acceptors
H Donor LogD (pH = 5.5) 1.067661 
LogD (pH = 7.4) 0.9345419  Log P 1.0696567 
Molar Refractivity 44.9049 cm3 Polarizability 17.19694 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle