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90-24-4 molecular structure
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1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

ChemBase ID: 79879
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1O)OC)OC)C
Canonical SMILES:
COc1cc(OC)cc(c1C(=O)C)O
InChI:
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
InChIKey:
FBUBVLUPUDBFME-UHFFFAOYSA-N

Cite this record

CBID:79879 http://www.chembase.cn/molecule-79879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
brevifolin
xanthoxylin
Synonyms
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one
2'-Hydroxy-4',6'-dimethoxyacetophenone
Brevifolin
4',6'-Dimethoxy-2'-hydroxyacetophenone
2'-Hydroxy-4',6'-dimethoxyacetophenone
2-Hydroxy-4,6-dimethoxyacetophenone
Xanthoxylin
2′-Hydroxy-4′,6′-dimethoxyacetophenone
2'-羟基-4',6'-二甲氧基苯乙酮
CAS Number
90-24-4
EC Number
201-978-3
MDL Number
MFCD00017243
Beilstein Number
1285013
Merck Index
1410067
PubChem SID
162044642
24882306
PubChem CID
66654

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.130254  H Acceptors
H Donor LogD (pH = 5.5) 1.5618845 
LogD (pH = 7.4) 1.554042  Log P 1.5619855 
Molar Refractivity 51.3681 cm3 Polarizability 19.740568 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
80-83°C expand Show data source
80-84 °C(lit.) expand Show data source
80-84°C expand Show data source
Boiling Point
185°C/20mm expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99.0 expand Show data source
Empirical Formula (Hill Notation)
C10H12O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630586 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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