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1075-06-5 molecular structure
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2-oxo-2-phenylacetaldehyde

ChemBase ID: 104500
Molecular Formular: C8H6O2
Molecular Mass: 134.13204
Monoisotopic Mass: 134.03677943
SMILES and InChIs

SMILES:
O=CC(=O)c1ccccc1
Canonical SMILES:
O=CC(=O)c1ccccc1
InChI:
InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
InChIKey:
OJUGVDODNPJEEC-UHFFFAOYSA-N

Cite this record

CBID:104500 http://www.chembase.cn/molecule-104500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-phenylacetaldehyde
IUPAC Traditional name
phenylglyoxal
Synonyms
2,2-Dihydroxyacetophenone
Phenylglyoxal monohydrate
PHENYLGLYOXAL
oxo(phenyl)acetaldehyde
1-phenylethanedione,
苯甲酰甲醛一水合物
CAS Number
1075-06-5
1074-12-0
EC Number
214-036-1
MDL Number
MFCD00149499
Beilstein Number
1854721
PubChem SID
162091667
PubChem CID
14090
Chemspider ID
13470
Unique Ingredient Identifier
N45G3015PA
Wikipedia Title
Phenylglyoxal

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.321436  H Acceptors
H Donor LogD (pH = 5.5) 1.620564 
LogD (pH = 7.4) 1.620564  Log P 1.620564 
Molar Refractivity 37.3171 cm3 Polarizability 14.130497 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
common organic solvents expand Show data source
forms the hydrate in water expand Show data source
Apperance
yellow liquid (anhydrous)
white crystals (hydrate)
expand Show data source
Melting Point
71-77°C expand Show data source
76–79 °C (hydrate) expand Show data source
Boiling Point
142°C/125mm expand Show data source
63–65° (0.5 mm, anhydrous) expand Show data source
Density
? g/cm3 expand Show data source
RTECS
KM5775180 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
Main Hazard
toxic expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02156182 external link
Hydrate
Purity: 97%
Crystalline

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Undergoes the Lewis-acid-catalyzed ene-insertion reaction with simple alkenes. Periodate cleavage of the resulting ɑ-hydroxyketones has been used as a route to ?-unsaturated aldehydes: Synthesis, 413 (1987):
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PATENTS

PATENTS

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INTERNET

INTERNET

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