2-oxo-2-phenylacetaldehyde hydrate

• ChemBase ID: 146755
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1ccc(cc1)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1ccccc1.O
• InChI: InChI=1S/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
• InChIKey: YQBLQKZERMAVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylacetaldehyde hydrate
• IUPAC Traditional name: phenylglyoxal hydrate
• Synonyms: 2,2-Dihydroxyacetophenone; Phenylglyoxal hydrate; PHENYLGLYOXAL MONOHYDRATE; Phenylglyoxal monohydrate; 2,2-二羟基苯乙酮; 苯乙二醛 水合物; 苯乙二醛 一水合物

Database IDs

• CAS Number: 1075-06-5; 1074-12-0
• EC Number: 214-036-1
• MDL Number: MFCD00149499
• Beilstein Number: 1854721
• PubChem SID: 162240947; 24848526; 24887332
• PubChem CID: 12215922

CALCULATED PROPERTIES

• Acid pKa: 14.321436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.620564
• LogD (pH = 7.4): 1.620564
• Log P: 1.620564
• Molar Refractivity: 37.3171 cm^3
• Polarizability: 14.130497 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~76 °C; 76-79 °C(lit.)
• Boiling Point: 142 °C/125 mmHg(lit.)

Safety Information

• RTECS: KM5775180; MD3260000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Impurities: ≤1% phenylglyoxylic acid
• Quality: crystallized
• Linear Formula: C6H5COCHO · H2O; C6H5COCHO · xH2O

DETAILS

Sigma Aldrich - 78600

Other Notes
Specific reagent for arginine1
Packaging
5, 25 g in poly bottle

Sigma Aldrich - 142433

Application
Specific reagent for arginine groups.1 Used to prepare pyrrolinone2 and furan3 derivatives. Chemiluminescent reagent for the determination of purines.4,5
Packaging
5, 25 g in glass bottle