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4-Chlorophenylglyoxal hydrate
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Name

4-Chlorophenylglyoxal hydrate

 EINECS N/A
CAS No. 4996-21-8 Density 1.454±0.06 g/cm3(Predicted)
PSA 43.37000 LogP 1.65730
Solubility N/A Melting Point N/A
Formula C8H5ClO2.H2O Boiling Point 341.3 °C at 760 mmHg
Molecular Weight 186.595 Flash Point 160.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4996-21-8 (4-Chlorophenylglyoxal hydrate) Hazard Symbols IrritantXi
Synonyms

Acetophenone,4'-chloro-2,2-dihydroxy- (7CI,8CI);4-Chloro-2',2'-dihydroxyacetophenone;Dihydroxymethyl 4-chlorophenyl ketone;p-Chlorophenylglyoxal hydrate;

Article Data 37

4-Chlorophenylglyoxal hydrate Synthetic route

99-91-2

para-chloroacetophenone

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

Conditions
ConditionsYield
With selenium(IV) oxide In 1,4-dioxane; water at 100℃; for 0.25h; Microwave irradiation;80%
Stage #1: para-chloroacetophenone With selenium(IV) oxide; water In 1,4-dioxane for 7h; Reflux;
Stage #2: With water for 4h; Reflux;		69%
With hydrogen bromide In water; dimethyl sulfoxide at 55℃;52%
536-38-9

4-chlorobenzoylmethyl bromide

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

Conditions
ConditionsYield
With water; hydrogen bromide In dimethyl sulfoxide at 80℃; for 5h;70%
4998-15-6

4-chlorophenylglyoxal

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

Conditions
ConditionsYield
With water Reflux;
With water Reflux;
With water Reflux;
623-73-4

diazoacetic acid ethyl ester

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

104-94-9

4-methoxy-aniline

1153714-79-4

ethyl (2R,3S)-3-(4-chlorobenzoyl)-1-(4-methoxyphenyl)aziridine-2-carboxylate

Conditions
ConditionsYield
Stage #1: 1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone; 4-methoxy-aniline With (R)-3,3'-bis(tris(4-tert-butylphenyl)silyl)-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate In toluene at 20℃; for 1h;
Stage #2: diazoacetic acid ethyl ester In toluene at -30℃; for 23h; aza-Darzens reaction; optical yield given as %ee; enantioselective reaction;		100%
127-07-1

N-hydroxyurea

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

1118067-55-2

5-(4-chlorophenyl)-3-hydroxyimidazolidine-2,4-dione

Conditions
ConditionsYield
Stage #1: N-hydroxyurea; 1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone In acetonitrile at 20℃; for 51h;
Stage #2: In acetonitrile Reflux;		100%
With acetic acid at 18 - 19℃; for 24h;69%
600-36-2

2,4-dimethyl-3-pentanol

4996-21-8

1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

C15H21ClO3

Conditions
ConditionsYield
With C23H39N3O3; copper(II) bis(trifluoromethanesulfonate) In dichloromethane at 20℃; for 3h; Cannizzaro Reaction; Inert atmosphere; Molecular sieve; Schlenk technique; enantioselective reaction;99%

4-Chlorophenylglyoxal hydrate Specification

The Ethanone,1-(4-chlorophenyl)-2,2-dihydroxy-, with CAS registry number 4996-21-8, has the systematic name of (4-chlorophenyl)(oxo)acetaldehyde hydrate. And its IUPAC name is 2-(4-chlorophenyl)-2-oxoacetaldehyde. And the chemical formula of this chemical is C8H5ClO2.H2O.

Physical properties of Ethanone,1-(4-chlorophenyl)-2,2-dihydroxy-: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 1.06; (7)ACD/KOC (pH 5.5): 36.18; (8)ACD/KOC (pH 7.4): 36.18; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Enthalpy of Vaporization: 61.73 kJ/mol; (14)Vapour Pressure: 3.13E-05 mmHg at 25°C.

Uses of Ethanone,1-(4-chlorophenyl)-2,2-dihydroxy-: it can be used to produce 4-chloro-benzoin. This reaction will need reagent AlCl3. The yield is about 81.6%.

When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(4-chlorophenyl)-2,2-dihydroxy- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O.O=C(C=O)c1ccc(Cl)cc1
(2)InChI: InChI=1/C8H5ClO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
(3)InChIKey: JTOCXCVDVKZPEB-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H5ClO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
(5)Std. InChIKey: JTOCXCVDVKZPEB-UHFFFAOYSA-N

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