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57280-75-8 molecular structure
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1-(2,4-dihydroxyphenyl)-2-methoxyethan-1-one

ChemBase ID: 79554
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1O)O)COC
Canonical SMILES:
COCC(=O)c1ccc(cc1O)O
InChI:
InChI=1S/C9H10O4/c1-13-5-9(12)7-3-2-6(10)4-8(7)11/h2-4,10-11H,5H2,1H3
InChIKey:
LEBDSTPTUMQDQU-UHFFFAOYSA-N

Cite this record

CBID:79554 http://www.chembase.cn/molecule-79554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxyphenyl)-2-methoxyethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxyphenyl)-2-methoxyethanone
Synonyms
3-(Methoxyacetyl)benzene-1,3-diol
1-(2,4-Dihydroxyphenyl)-2-methoxyethan-1-one
2',4'-Dihydroxy-2-methoxyacetophenone
CAS Number
57280-75-8
MDL Number
MFCD00100481
PubChem SID
162044317
PubChem CID
93620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22032 external link Add to cart Please log in.
Data Source Data ID
PubChem 93620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8006773  H Acceptors
H Donor LogD (pH = 5.5) 1.3974885 
LogD (pH = 7.4) 1.2554371  Log P 1.3996412 
Molar Refractivity 46.876 cm3 Polarizability 17.854248 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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