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20628-06-2 molecular structure
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1-(2-hydroxy-4,5-dimethoxyphenyl)ethan-1-one

ChemBase ID: 79704
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1O)OC)OC)C
Canonical SMILES:
COc1cc(C(=O)C)c(cc1OC)O
InChI:
InChI=1S/C10H12O4/c1-6(11)7-4-9(13-2)10(14-3)5-8(7)12/h4-5,12H,1-3H3
InChIKey:
KEQHBVWVKYHDCS-UHFFFAOYSA-N

Cite this record

CBID:79704 http://www.chembase.cn/molecule-79704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-4,5-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-hydroxy-4,5-dimethoxyphenyl)ethanone
Synonyms
1-(2-Hydroxy-4,5-dimethoxyphenyl)ethan-1-one
2′-Hydroxy-4′,5′-dimethoxyacetophenone
2'-羟基-4',5'-二甲氧基苯乙酮
CAS Number
20628-06-2
MDL Number
MFCD00017241
PubChem SID
24895876
162044467
PubChem CID
706870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 706870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.50958  H Acceptors
H Donor LogD (pH = 5.5) 1.5619813 
LogD (pH = 7.4) 1.5616506  Log P 1.5619855 
Molar Refractivity 51.3681 cm3 Polarizability 19.73936 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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