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Phenylglyoxal hydrate

Phenylglyoxal hydrate structure

CAS No:
1075-06-5
Formula:
C8H8O3
Chemical Name:
Phenylglyoxal hydrate
Synonyms:
Ethanone,2,2-dihydroxy-1-phenyl-;Acetophenone,2,2-dihydroxy-;2,2-Dihydroxy-1-phenylethanone;Phenylglyoxal hydrate;Phenylglyoxal monohydrate;Benzeneacetaldehyde,α-oxo-,aldehydo-hydrate;α,α-Dihydroxyacetophenone;NSC 249825;2-Oxo-2-phenylacetaldehyde monohydrate;2,2-Dihydroxy-1-phenylethan-1-one;953424-29-8
Categories:
Chemical Reagents > Organic Reagents

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Description

yellow needles or crystals

Phenylglyoxal hydrate Basic Attributes

Molecular Weight：

152.15

Exact Mass：

152.15

NSC Number：

249825

HScode：

2914400090

Characteristics

PSA：

57.5

XLogP3：

0.5

Density：

1.307 g/cm3

Melting Point：

83 °C @ Solvent: Water

Boiling Point：

265.1°C at 760 mmHg

Flash Point：

142°C/125mm

Refractive Index：

1.59

Water Solubility：

(3,4-isomer) insoluble to slightly soluble in water; (2,5-isomer) slightly soluble in water; (3,5-isomer) soluble in water|moderately soluble (in ethanol)

Storage Conditions：

2-8ºC

Vapor Pressure：

0.00469mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R22

safety instructions：

S22-S26-S36

RTECS Number：

MD3260000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2,6-dihydroxyacetophenone

Phenylglyoxal hydrate Use and Manufacturing

Methods of Manufacturing

General procedure: To a solution of selenium dioxide (220 mg, 2 mmol) in 1, 4-dioxane (1 mL) and H2O(2 drops) was added acetophenone 1a (120 mg, 1 mmol). The reaction mixture wasstirred and refluxed for 7 h (monitored by TLC, Vethyl acetate/VPE = 1/4). After cooling to r.t., 5 mL of dichloromethane was added to the reaction mixture, then filtered on celite, washed the celite with dichloromethane (3×5 mL). The combined solution wasconcentrated under reduced pressure, the residue was purified by columnchromatography on silica gel eluting with ethyl acetate/PE (V /V = 1/10) to give 121 mgof 2a, yield 80percent. Compounds 2b~2m were synthesized followed the same procedure, yield 61~82percent.General procedure: A mixture of a substrate (0.6 mmol), vinyl bromide 2a (0.06 mmol) in DMSO (1.1 mL) was heated in an open flask (the temperature of an oil bath and the reaction time are specified in refPreviewPlaceHolderTable 2). After the completion of the reaction (checked by TLC), the reaction mixture was diluted with water (11 mL), saturated with NaCl and extracted with ethyl acetate (5.x.4 mL). Only in the case of the synthesis of arylglyoxals the organic layer was additionally washed with Na

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:152.15
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:152.047344113
Monoisotopic Mass:152.047344113
Topological Polar Surface Area:57.5
Heavy Atom Count:11
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Compound Net Biotechnology Inc. Contact Supplier

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1075-06-5 2,2-dihydroxy-1-phenylethanone

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Grade: Industrial Grade

Content: 95%

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