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5031-78-7 molecular structure
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1-(4-phenoxyphenyl)ethan-1-one

ChemBase ID: 7755
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C)Oc1ccccc1
Canonical SMILES:
CC(=O)c1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
InChIKey:
DJNIFZYQFLFGDT-UHFFFAOYSA-N

Cite this record

CBID:7755 http://www.chembase.cn/molecule-7755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-phenoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(4-phenoxyphenyl)ethanone
Synonyms
4′-Phenoxyacetophenone
4-Phenoxyacetophenone
4'-Phenoxyacetophenone
4-Acetyldiphenyl ether
4'-Phenoxyacetophenone
1-(4-Phenoxyphenyl)ethanone
1-(4-phenoxyphenyl)ethan-1-one
4′-苯氧基苯乙酮
4'-苯氧基苯乙酮
CAS Number
5031-78-7
MDL Number
MFCD00008744
Beilstein Number
2049295
PubChem SID
160971062
24857484
PubChem CID
236783

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.20769  H Acceptors
H Donor LogD (pH = 5.5) 3.0311806 
LogD (pH = 7.4) 3.0311806  Log P 3.0311806 
Molar Refractivity 62.7016 cm3 Polarizability 24.403309 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)
Melting Point
48-52°C expand Show data source
50 - 52°C expand Show data source
50-52 °C(lit.) expand Show data source
50-52°C expand Show data source
Boiling Point
200 °C/12 mmHg(lit.) expand Show data source
325°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
3.679 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
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
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
C6H5OC6H4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290742 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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