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621-87-4 molecular structure
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1-phenoxypropan-2-one

ChemBase ID: 110833
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
CC(=O)COc1ccccc1
Canonical SMILES:
CC(=O)COc1ccccc1
InChI:
InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey:
QWAVNXZAQASOML-UHFFFAOYSA-N

Cite this record

CBID:110833 http://www.chembase.cn/molecule-110833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenoxypropan-2-one
IUPAC Traditional name
2-propanone, 1-phenoxy-
Synonyms
Phenoxyacetone
Phenoxy-2-propanone
1-Phenoxypropan-2-one
PHENOXYACETONE
苯氧基丙酮
苯氧基-2-丙酮
CAS Number
621-87-4
EC Number
210-712-5
MDL Number
MFCD00008767
PubChem SID
162096480
24849191
PubChem CID
69313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.274904  H Acceptors
H Donor LogD (pH = 5.5) 1.6231834 
LogD (pH = 7.4) 1.6231834  Log P 1.6231834 
Molar Refractivity 42.1569 cm3 Polarizability 16.599012 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
229-230 °C(lit.) expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Density
1.097 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.521(lit.) expand Show data source
RTECS
UC3387525 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5OCH2COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216517 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 152021 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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