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37470-42-1 molecular structure
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1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one

ChemBase ID: 79516
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1O)OCC)C
Canonical SMILES:
CCOc1ccc(c(c1)O)C(=O)C
InChI:
InChI=1S/C10H12O3/c1-3-13-8-4-5-9(7(2)11)10(12)6-8/h4-6,12H,3H2,1-2H3
InChIKey:
VBLALYJSGGGWHU-UHFFFAOYSA-N

Cite this record

CBID:79516 http://www.chembase.cn/molecule-79516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(4-ethoxy-2-hydroxyphenyl)ethanone
Synonyms
1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one
4′-Ethoxy-2′-hydroxyacetophenone
4′-乙氧基-2′-羟基苯乙酮
CAS Number
37470-42-1
MDL Number
MFCD00100624
PubChem SID
24880974
162044279
PubChem CID
2775163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.049713  H Acceptors
H Donor LogD (pH = 5.5) 2.0764525 
LogD (pH = 7.4) 2.0755002  Log P 2.0764647 
Molar Refractivity 49.6535 cm3 Polarizability 19.032963 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
40-45 °C(lit.) 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 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
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 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
H3CCH2OC6H3(OH)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579173 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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