Chloroacetone

HCID 6571CAS 78-95-5

Basic information

Standard SMILES
CC(=O)CCl
InChIKey
BULLHNJGPPOUOX-UHFFFAOYSA-N
Molecular formula
C3H5ClO
Average molar mass
92.52 g/mol
Monoisotopic mass
92.00289246

Overview

Chloroacetone, stabilized appears as a yellow-colored liquid with an irritating pungent odor. Light sensitive, but stabilized with the addition of small amounts of water and/or calcium carbonate. Slightly soluble in water and denser than water. Vapors much heavier than air. Irritates skin and eyes. Very toxic by ingestion or inhalation. Used to make other chemicals. A lachrymator.

Names & identifiers

Preferred name
Chloroacetone
IUPAC
1-chloropropan-2-one
English name
Chloroacetone
Molecular formula
C3H5ClO
Molecular weight
92.52

Names & synonyms

Chloroacetone1-Chloropropan-2-one78-95-51-ChloroacetoneMonochloroacetoneChloropropanoneAcetonyl chlorideChloro-2-propanone1-CHLORO-2-PROPANONEMonochloracetoneChloromethyl methyl ketoneChloracetone
Show more names
ToniteCholroacetoneChloroacetone (stabilized with MgO)CH3COCH2Cl
3-Chloro-2-propanoneAcetone, chloro-2-Propanone, 1-chloro-1-ChloropropanoneMonochloropropanoneA-Stoffalpha-Chloroacetone1-Chloro-2-ketopropane

Database identifiers

CAS
78-95-5
PubChem CID
6571
DTXSID
DTXSID0021547
ChEMBL
CHEMBL1231084
ChEBI
CHEBI:47220
UNII
60ZTR74268
EC Number
201-161-1
Nikkaji
J1.487G

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
5

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Halogenated Ketones

Flammable agents - 3rd degree

SpringerMaterials PropertiesSchoenflies notation
LogP0.28
OdorPungent odor
Density · 3 items

1.15 g/cu cm at 20 °C

Relative density (water = 1): 1.1

1.162 @ 20°C

Color/FormLiquid

Physicochemical properties

Melting point
-44.5 °C · -44.5 °C
Boiling point
120 °C · 120 °C (lit.)
Density
1.162 g/mL · 1.162 g/mL at 25 °C (lit.)
vapor pressure
42 hPa · 42 hPa (20 °C)
refractive index
20 · n20/D 1.432(lit.)
Flash point
82 °F · 82 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H226 (48.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 241 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

Hazard information

Hazards IdentificationToxic/poison by inhalation (TIH/PIH)
Regulatory Information · 5 items

Chemical: 2-Propanone, 1-chloro-

2-Propanone, 1-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propanone, 1-chloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 09-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32628

Chloroacetone: HSNO Approval: HSR002933 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison Inhalation Hazard Flammable Liquid Corrosive
Fire Hazards · 3 items

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 35 °C explosive vapour/air mixtures may be formed.

Fire PotentialFlammable when exposed to heat or flame, or oxidizers.
Health Hazards · 2 items

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

· TOXIC; may be fatal if inhaled, ingested or absorbed through skin.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Use water spray, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Half-upright position. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .

Rinse with plenty of water for several minutes (remove contact lenses if easily possible). Refer immediately for medical attention.

Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 items

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

General First Aid:

Safe StorageStore only if stabilized. Fireproof. Separated from strong oxidants and food and feedstuffs. Keep in the dark.
Exposure Control and Personal Protection · 2 items

· Wear positive pressure self-contained breathing apparatus (SCBA).

TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 5(SRC), determined from a structure estimation method(2), indicates that 1-chloro-2-propanone is expected to have very high mobility in soil(SRC). Volatilization of 1-chloro-2-propanone from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.65X10-5 atm-cu m/mole(3). 1-Chloro-2-propanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 12 mm Hg at 25 °C(4). 1-Chloro-2-propanone will hydrolyze in moist soil, releasing hydrochloric acid which is related to its irritation as a lachrymator(5). Biodegradation data in soil were not available(SRC, 2010).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 5(SRC), determined from a structure estimation method(2), indicates that 1-chloro-2-propanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.65X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 and 19 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 0.02(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 1-Chloro-2-propanone will hydrolyze, releasing hydrochloric acid which is related to its irritation as a lachrymator(8). Hydrolysis rate constants at 25, 30 and 37 °C are 8X10-6, 2X10-5 and 6X10-5 /hr, respectively(9). Biodegradation data in water were not available(SRC, 2010).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-chloro-2-propanone, which has a vapor pressure of 12 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-chloro-2-propanone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 44 days(SRC), calculated from its rate constant of 3.7X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 1-Chloro-2-propanone contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesThe substance can be absorbed into the body by inhalation, through the skin and by ingestion.
Signs and Symptoms · 4 items

Sore throat. Cough. Burning sensation. Shortness of breath.

MAY BE ABSORBED! Redness. Pain. Blisters.

Redness. Watering of the eyes. Pain. Burns.

Burning sensation in the throat and chest.

Effluent Concentrations1-Chloro-2-propanone was identified in the spent chlorination liquor from bleaching of sulphite pulp at high lignin content and in bleaching of sulphite pulp at normal lignin content after oxygen treatment at 0.1 g/ton pulp(1).
Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-chloro-2-propanone can be estimated to be 5(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-chloro-2-propanone is expected to have very high mobility in soil.

Safety data

F
8-19
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
UC0700000
ridadr
UN 1695

Chemistry & industry

Pharmacology

Absorption, Distribution and Excretion... There is experimental animal evidence that chloroacetone is absorbed through the skin ....

Uses & manufacturing

Uses · 6 items

Used as a catalyst for polymerization and an intermediate for organic synthesis; Used in 1914 as a war gas; [ACGIH]

Has been proposed as tear gas component for police and military use; in the manufacture of couplers for color photography; as enzyme inactivator; intermediate in the manufacture of perfumes, antioxidants, drugs; in insecticide formulations; in photopolymerization of vinyl compounds. Proposed as catalyst in tetraethyl lead production, as selective solvent for separating diolefins.

Organic synthesis; tear gas /former use/

Monochloroacetone was introduced in 1914 as a war gas, and presently it has a number of uses as a chemical intermediate.

CHEM INT FOR CHLOROFLUOROACETONES

For more Uses (Complete) data for 1-Chloro-2-propanone (9 total), please visit the HSDB record page.

ImpuritiesForms binary azeotropes with many organic liquids. Reacts with aryl Grignard reagents to form stilbenes.
U.S. Imports(1977) AT LEAST 4.54X10+5 G
U.S. Production · 6 items

2023: 500,000 - <1,000,000 lb

(1977) AT LEAST 4.54X10+7 G

(1982) PROBABLY GREATER THAN 4.54X10+6 G

2-Propanone, 1-chloro- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#2800]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: 2-Propanone, 1-chloro-. Aggregated National Production Volume: < 500,000 lbs.

Consumption PatternsESSENTIALLY 100 % AS A CHEMICAL INTERMEDIATE
Industry UsesIntermediate
Applications · 4 items

UsesCouplers for color photography, enzyme inactivator, insecticides, perfumes, intermediate, organic synthesis, tear gas, polymerization of vinyl monomers.

UsesManufacture of couplers for color photography; intermediate in manufacture of perfumes, antioxidants, drugs, plant growth regulators, defoliants, and herbicides

UsesChloroacetone was used in the synthesis of double-chain nonionic surfactants with an acid decomposition function via acid-catalyzed condensation with fatty alcohols (octyl, decyl and dodecyl). It was also used in the synthesis of meso-tetramethyl tetrakis-(4-phenoxy acetone)calix[4]pyrrole. It can also be used to make dye couplers for color photography and used in the Feist-Benary synthesis of furans.

General DescriptionA yellow-colored liquid with an irritating pungent odor. Light sensitive, but stabilized with the addition of small amounts of water and/or calcium carbonate. Slightly soluble in water and denser than water. Vapors much heavier than air. Irritates skin and eyes. Very toxic by ingestion or inhalation. Used to make other chemicals. A lachrymator.

Additional notes

DefinitionA lachrymator.

Related reactions

750 records

Linked notes

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