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705-15-7 molecular structure
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1-(2-hydroxy-5-methoxyphenyl)ethan-1-one

ChemBase ID: 73647
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)OC)O)C
Canonical SMILES:
COc1ccc(c(c1)C(=O)C)O
InChI:
InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
InChIKey:
MLIBGOFSXXWRIY-UHFFFAOYSA-N

Cite this record

CBID:73647 http://www.chembase.cn/molecule-73647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-5-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-hydroxy-5-methoxyphenyl)ethanone
Synonyms
1-(2-hydroxy-5-methoxyphenyl)ethanone
2′-Hydroxy-5′-methoxyacetophenone
1-(2-hydroxy-5-methoxyphenyl)ethan-1-one
2'-Hydroxy-5'-methoxyacetophenone
1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
2'-Hydroxy-5'-methoxyacetophenone
2′-羟基-5′-甲氧基苯乙酮
2'-羟基-5'-甲氧基苯乙酮
CAS Number
705-15-7
EC Number
211-882-3
MDL Number
MFCD00008731
Beilstein Number
1239364
PubChem SID
162038566
24847194
PubChem CID
69714

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.563148  H Acceptors
H Donor LogD (pH = 5.5) 1.7196194 
LogD (pH = 7.4) 1.7167041  Log P 1.7196567 
Molar Refractivity 44.9049 cm3 Polarizability 17.196623 Å3
Polar Surface Area 46.53 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
48-50°C expand Show data source
52 °C(lit.) expand Show data source
52°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Absorption Wavelength
λmax 355 nm 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
37/38-41 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
HOC6H3(OCH3)COCH3 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 114995 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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