CAS No.4996-21-8,4-Chlorophenylglyoxal hydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4996-21-8
Name:	4-Chlorophenylglyoxal hydrate
Article Data:	37

Formula:	C₈H₅ClO₂^.H₂O
Molecular Weight:	186.595
Synonyms:	Acetophenone,4'-chloro-2,2-dihydroxy- (7CI,8CI);4-Chloro-2',2'-dihydroxyacetophenone;Dihydroxymethyl 4-chlorophenyl ketone;p-Chlorophenylglyoxal hydrate;
Density:	1.454±0.06 g/cm3(Predicted)
Boiling Point:	341.3 °C at 760 mmHg
Flash Point:	160.2 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	43.37000
LogP:	1.65730

Synthetic route

: 99-91-2
para-chloroacetophenone

: 4996-21-8
1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

...Expand

: 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

Conditions	Yield
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

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

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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