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Basic Information
CAS No.: 78-95-5
Name: Chloroacetone
Article Data: 142
Molecular Structure:
Molecular Structure of 78-95-5 (Chloroacetone)
Formula: C3H5ClO
Molecular Weight: 92.5251
Synonyms: 1-chloropropan-2-one;
EINECS: 201-161-1
Density: 1.162 g/cm3
Melting Point: -44.5 °C
Boiling Point: 120 °C at 760 mmHg
Flash Point: 27.8 °C
Solubility: 124 g/L (20 °C ) in water
Appearance: colourless to dark yellow liquid
Hazard Symbols: ToxicT, FlammableF, IrritantXi, VeryT+, DangerousN
Risk Codes: 10-24/25-26-36/37/38-50/53
Safety: 16-23-36/37/39-45-60-61-38-28A-26
Transport Information: UN 1695 6.1/PG 1
PSA: 17.07000
LogP: 0.81420
Synthetic route
67-64-1

acetone

78-95-5

chloroacetone

Conditions
ConditionsYield
With chlorine; calcium carbonate In water at 110℃; Reagent/catalyst; Temperature;95.6%
With methanol; sulfuryl dichloride In dichloromethane85%
With sulfuryl dichloride
35952-61-5

(C4H9)3SnOCH(CH2Cl)2

A

1461-22-9

tributyltin chloride

B

78-95-5

chloroacetone

C

106-89-8

epichlorohydrin

Conditions
ConditionsYield
63% decompn. at 210°C (1 h);A n/a
B 5%
C 95%
67-64-1

acetone

A

513-88-2

1,1-Dichloroacetone

B

78-95-5

chloroacetone

Conditions
ConditionsYield
With trichloroisocyanuric acid; boron trifluoride diethyl etherate In acetic acid for 1h; Heating; Yields of byproduct given;A n/a
B 88%
With water; chlorine; calcium carbonate
4755-81-1

methyl 2-chloroacetoacetate

78-95-5

chloroacetone

Conditions
ConditionsYield
With sulfuric acid for 3h; Heating;85%
96-23-1

1,3-Dichloro-2-propanol

A

78-95-5

chloroacetone

B

106-89-8

epichlorohydrin

Conditions
ConditionsYield
With HT4-c823 In water at 149.84℃; under 750.075 Torr; for 0.5h; Catalytic behavior; Reagent/catalyst; Temperature; Flow reactor; chemoselective reaction;A 18.9%
B 80.5%
2684-62-0

diazoacetone

A

78-95-5

chloroacetone

B

177084-70-7

2-diazo-3-oxobutanal

Conditions
ConditionsYield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane for 1h; Ambient temperature;A 50%
B 14%
2684-62-0

diazoacetone

68-12-2, 33513-42-7

N,N-dimethyl-formamide

A

78-95-5

chloroacetone

B

177084-70-7

2-diazo-3-oxobutanal

Conditions
ConditionsYield
With oxalyl dichloride In dichloromethane for 1h; Ambient temperature;A 50%
B 14%
2684-62-0

diazoacetone

A

4,5-dimethylfuran-3(2H)-one

B

116-09-6

hydroxy-2-propanone

C

78-95-5

chloroacetone

D

76089-31-1

1,1'-oxydi(propan-2-one)

Conditions
ConditionsYield
With hydrogenchloride; gallium(III) trichloride; water In dichloromethane at 20℃; for 0.0833333h;A 34%
B 8%
C 20%
D 31%
173063-66-6

cis/trans-3,5-Bis-(chloromethyl)-3-fluoro-5-methyl-1,2,4-trioxolane

A

78-95-5

chloroacetone

B

79-04-9

chloroacetyl chloride

C

Chloro-acetic acid 1,2-dichloro-1-methyl-ethyl ester

Conditions
ConditionsYield
With triphenylphosphine In chloroform-d1A 28 % Spectr.
B 23 % Spectr.
C 33%
115290-60-3

{Pd2(μ-H)(COCH3)2(μ-dppm)2}BPh4

98194-67-3

Pd2(CH3)2(Cl)2(μdppm)2

B

75-07-0

acetaldehyde

C

78-95-5

chloroacetone

Conditions
ConditionsYield
In dichloromethane warming of {Pd2(μ-H)(COCH3)2(dppm)2}BPh4 in CH2Cl2 (23°C, 24 h);A 32%
B n/a
C n/a
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    78-95-5

    Chloroacetone, 95%, stabilized 78-95-5

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  • Chloroacetone

  • Casno:

    78-95-5

    Chloroacetone

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    78-95-5 Application:Chloroacetone

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: CL 1 ppm (skin)
DOT Classification:  6.1; Label: Poison (UN 1695); DOT Class: Forbidden

Specification

The Chloroacetone, also known as 2-Propanone, 1-chloro-, is an chemical compound with the formula C3H5ClO. It belongs to the product categories of Pharmaceutical Intermediates; Organics. Its EINECS registry number is 201-161-1. With the CAS registry number 78-95-5, its IUPAC name is 1-chloropropan-2-one. What's more, this chemical is a colourless to dark yellow liquid.

Physical properties of Chloroacetone: (1)ACD/LogP: 0.43; (2)ACD/LogD (pH 5.5): 0.43; (3)ACD/LogD (pH 7.4): 0.43; (4)ACD/BCF (pH 5.5): 1.24; (5)ACD/BCF (pH 7.4): 1.24; (6)ACD/KOC (pH 5.5): 40.57; (7)ACD/KOC (pH 7.4): 40.57; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.396; (11)Molar Refractivity: 20.82 cm3; (12)Molar Volume: 86.5 cm3; (13)Surface Tension: 25.7 dyne/cm; (14)Density: 1.068 g/cm3; (15)Flash Point: 27.8 °C; (16)Enthalpy of Vaporization: 35.82 kJ/mol; (17)Boiling Point: 120 °C at 760 mmHg; (18)Vapour Pressure: 15.5 mmHg at 25°C.

Preparation: this reaction will use acetone as raw materials. It will need chlorine which should be decompose produced by potassium chlorate and hydrogen chloride.

3CH3COCH3 + KClO3 + 3HCl → 3CH3COCH2Cl + KCl + 3H2O

Uses: Chloroacetone is used to make dye couplers for colour photography, and is an intermediate in chemical manufacturing. It is also used in the Feist-Benary synthesis of furans.

Chloroacetone is used in the Feist-Benary synthesis of furans

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CCl
(2)InChI: InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
(3)InChIKey: BULLHNJGPPOUOX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 100uL/kg (0.1mL/kg)   Kodak Company Reports. Vol. 21MAY1971,
human LCLo inhalation 605ppm/10M (605ppm)   National Technical Information Service. Vol. PB214-270,
mouse LD50 intraperitoneal 92mg/kg (92mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: TREMOR
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 695, 1987.
mouse LD50 oral 127mg/kg (127mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 47, Pg. 375, 1986.
rabbit LD50 skin 141mg/kg (141mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
American Industrial Hygiene Association Journal. Vol. 47, Pg. 375, 1986.
rat LC50 inhalation 262ppm/1H (262ppm) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 47, Pg. 375, 1986.
rat LD50 intraperitoneal 80mg/kg (80mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: TREMOR
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 695, 1987.
rat LD50 oral 100mg/kg (100mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
American Industrial Hygiene Association Journal. Vol. 47, Pg. 375, 1986.