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579-74-8 molecular structure
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1-(2-methoxyphenyl)ethan-1-one

ChemBase ID: 89572
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)OC)C
Canonical SMILES:
COc1ccccc1C(=O)C
InChI:
InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
InChIKey:
DWPLEOPKBWNPQV-UHFFFAOYSA-N

Cite this record

CBID:89572 http://www.chembase.cn/molecule-89572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)ethan-1-one
IUPAC Traditional name
ethanone, 1-(2-methoxyphenyl)-
Synonyms
o-ACETANISOLE
1-(2-methoxyphenyl)ethanone
2-Acetylanisole
2′-Methoxyacetophenone
2'-Methoxyacetophenone
2'-Methoxyacetophenone
2-乙酰茴香醚
2′-甲氧基苯乙酮
2'-甲氧基苯乙酮
CAS Number
579-74-8
EC Number
209-446-2
MDL Number
MFCD00008725
Beilstein Number
1100602
PubChem SID
162076447
24883501
24897321
PubChem CID
68481
FEMA ID
4163
Flavis Number
7.254

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.630026  H Acceptors
H Donor LogD (pH = 5.5) 1.3732221 
LogD (pH = 7.4) 1.3732221  Log P 1.3732221 
Molar Refractivity 42.924 cm3 Polarizability 16.579353 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
119-120°C/10mm expand Show data source
131 °C/18 mmHg(lit.) expand Show data source
131°C/18mm expand Show data source
Flash Point
108°C expand Show data source
108°C(226°F) expand Show data source
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.09 expand Show data source
1.09 g/mL at 25 °C(lit.) expand Show data source
1.090 expand Show data source
Refractive Index
1.5393 expand Show data source
n20/D 1.5393(lit.) expand Show data source
n20/D 1.540 expand Show data source
Organoleptic
earthy; medicinal expand Show data source
Storage Warning
Harmful expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201409 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M9203 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W416301 external link
Application
Soluble in: Alcohol

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • A method for the O-alkyl cleavage of ortho-alkoxyaldehydes or ketones is illustrated by the reaction with the N-lithio-derivative of 1-Methylpiperazine, A10837, to give 2-hydroxyacetophenone: Synth. Commun., 18, 191 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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