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703-23-1 molecular structure
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1-(2-hydroxy-6-methoxyphenyl)ethan-1-one

ChemBase ID: 65849
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1(cccc(c1C(=O)C)O)OC
Canonical SMILES:
COc1cccc(c1C(=O)C)O
InChI:
InChI=1S/C9H10O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-5,11H,1-2H3
InChIKey:
UENLHUMCIOWYQN-UHFFFAOYSA-N

Cite this record

CBID:65849 http://www.chembase.cn/molecule-65849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-6-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-hydroxy-6-methoxyphenyl)ethanone
Synonyms
1-(2-Hydroxy-6-methoxyphenyl)ethanone
2′-Hydroxy-6′-methoxyacetophenone
2'-Hydroxy-6'-methoxyacetophenone
1-(2-Hydroxy-6-methoxyphenyl)ethan-1-one
2'-Hydroxy-6'-methoxyacetophenone
2′-羟基-6′-甲氧基苯乙酮
2'-羟基-6'-甲氧基苯乙酮
CAS Number
703-23-1
EC Number
211-872-9
MDL Number
MFCD00008732
Beilstein Number
1869049
PubChem SID
24858290
162031588
PubChem CID
69709

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.213287  H Acceptors
H Donor LogD (pH = 5.5) 1.7195734 
LogD (pH = 7.4) 1.7130818  Log P 1.7196567 
Molar Refractivity 44.9049 cm3 Polarizability 17.19934 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)
Melting Point
56-59°C expand Show data source
56-59°C expand Show data source
58-60 °C(lit.) expand Show data source
Boiling Point
141 °C/16 mmHg(lit.) expand Show data source
141/16mm expand Show data source
141°C/16mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
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
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
Linear Formula
HOC6H3(OCH3)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303046 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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