2-Chlorophenoxyacetic acid

HCID 11969

Basic information

CAS
27193-83-5
Standard SMILES
O=C(O)COc1ccccc1Cl
InChIKey
OPQYFNRLWBWCST-UHFFFAOYSA-N
Molecular formula
C8H7ClO3
Average molar mass
186.59 g/mol
Monoisotopic mass
186.00837176

Names & identifiers

Preferred name
2-Chlorophenoxyacetic acid
IUPAC
2-(2-chlorophenoxy)acetic acid
English name
2-Chlorophenoxyacetic acid
Molecular formula
C8H7ClO3
Molecular weight
186.59

Names & synonyms

2-CHLOROPHENOXYACETIC ACID614-61-9(2-Chlorophenoxy)acetic acido-Chlorophenoxyacetic acidAcetic acid, (2-chlorophenoxy)-Acetic acid, (o-chlorophenoxy)-Acide o-chlorophenoxyacetiqueAcetic acid, o-chlorophenoxy-HSDB 3942NSC 8454EINECS 210-388-5Acide o-chlorophenoxyacetique [French]
Show more names
NSC8454AIDS-017849AKOS B013811WLN: GR BO1VQ2-ChlorophenoxAC-907/34106001
BRN 1103151Acetic acid, o-(chlorophenoxy)-AI3-16647X2512M5L7QNSC-8454Acetic acid, 2-(2-chlorophenoxy)-DTXSID002103244-06-00-00796 (Beilstein Handbook Reference)

Database identifiers

CAS
27193-83-5、614-61-9
PubChem CID
11969
DTXSID
DTXSID00210324
ChEMBL
CHEMBL3247401
UNII
X2512M5L7Q
EC Number
210-388-5
Nikkaji
J25.171B

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
LogP · 2 items

log Kow = 1.86

2.02

Color/FormNeedles from water or alc
SolubilityIn water, 1,280 mg/L at 25 °C
Melting Point148.5 °C
Vapor Pressure0.000318 [mmHg]

Physicochemical properties

Melting point
144 · 144-148 °C
Boiling point
266.91 °C · 266.91°C (rough estimate)
Density
1.3245 · 1.3245 (rough estimate)
refractive index
1.525 · 1.5250 (estimate)
storage temp.
Store at room temperature
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationAcetic acid, (2-chlorophenoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryEmergency medical treatment: chlorophenoxy compounds; [HSDB] An irritant; [MSDSonline] See 2-Methyl-4-chlorophenoxyacetic acid.
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety & protection

Disposal Methods · 1 item

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Preventive MeasuresIndividuals with chronic skin disease or known hypersensitivity to /chlorophenoxy herbicides/ should either avoid using them or take strict precautions to avoid contact (respirator, gloves, etc.). /Chlorophenoxy compounds/

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 18(SRC), determined from a structure estimation method(2), indicates that 2-chlorophenoxyacetic acid is expected to have very high mobility in soil(SRC). Furthermore, the pKa of 2-chlorophenoxyacetic acid is 3.05(3), indicating it will exist primarily as an anion under environmental conditions and anions generally possess greater mobility in soils than neutral compounds(4). Volatilization from moist soil surfaces will not be an important environmental fate process since anions do not volatilize(SRC). 2-Chlorophenoxyacetic acid is not expected to volatilize from dry soil surfaces(SRC), based upon an estimated vapor pressure of 3.2X10-4 mm Hg at 25 °C(SRC), determined from a fragment constant method(5). The time required for 80% degradation of 2-chlorophenoxyacetic acid in soil was >360 days in fresh soil and 31.8 days in a soil adapted to MPCA(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 18(SRC), determined from a structure estimation method(2), indicates that 2-chlorophenoxyacetic acid is not expected to adsorb to suspended solids and sediment(SRC). The pKa of 2-chlorophenoxyacetic acid is 3.05(3), indicating it will exist primarily as an anion under environmental conditions; therefore volatilization from water surfaces is not an important environmental fate process since anions do not volatilize(SRC). According to a classification scheme(4), an estimated BCF of 3(SRC), from a log Kow of 1.86(5) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation studies using soil(7,8), suggest that biodegradation of 2-chlorophenoxyacetic acid occurs slowly in the environment. 2-Chlorophenoxyacetic acid may be susceptible to photolysis in sunlit surface waters since the structural isomer, 4-chlorophenoxyacetic acid, was degraded 30% in 24 hours when exposed to sunlight(9).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-chlorophenoxyacetic acid, which has an estimated vapor pressure of 3.2X10-4 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase 2-chlorophenoxyacetic acid 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 35 hours(SRC), calculated from its rate constant of 1.1X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). A structural isomer, 4-chlorophenoxyacetic acid was degraded 30% upon exposure to natural sunlight over the course of 24 hours(4), suggesting photodegradation may be an important environmental fate process for 2-chlorophenoxyacetic acid(SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2-chlorophenoxyacetic acid can be estimated to be 18(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-chlorophenoxyacetic acid is expected to have very high mobility in soil(SRC). In addition, the pKa of 2-chlorophenoxyacetic acid is 3.05(3), indicating that this compound will primarily exist as an anion in the environment, and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

Artificial Pollution Sources · 1 item

2-Chlorophenoxyacetic acid's production and use as a chemical reagent(1), may result in its release to the environment through various waste streams(SRC). 2-Chlorophenoxyacetic acid is an impurity in the herbicide 4-chloro-2-methylphenoxy acetic acid (MCPA)(2), and MCPA's use will result in the release of 2-chlorophenoxyacetic acid to the environment(SRC).

Environmental Biodegradation · 1 item

AEROBIC: 2-Chlorophenoxyacetic acid was completely degraded in 47, 124, and 205 days in a Honeoye silt loam, Mardin silt loam, and Dunkirk silt loam, respectively(1). The time required for 80% degradation of 2-chlorophenoxyacetic acid in soil was >360 days in fresh soil and 31.8 days in a soil adapted to MPCA(2).

Environmental Bioconcentration · 1 item

An estimated BCF of 3 was calculated for 2-chlorophenoxyacetic acid (SRC), using a log Kow of 1.86(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Safety data

wgk
WGK 3
rtecs
AF9900000
ridadr
2811
hs_code
2918.99.4700
risk_code
22-36/37/38
Signal word
Warning

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 2 items

YIELDS 2-CHLORO-4-HYDROXYPHENOXYACETIC ACID IN AVENA. ; YIELDS O-CHLOROPHENOL IN ARTHROBACTER.. /FROM TABLE/

FOLLOWING ADMIN OF N-CYCLOPROPYL-2-(2-CHLOROPHENOXY ETHYLAMINE-HCL (200 MG, ORALLY) TO HUMANS, 2-CHLOROPHENOXYACETIC ACID WAS IDENTIFIED IN THE URINE.

Uses & manufacturing

Uses · 2 items

Used as a chemical reagent; May occur as a minor contaminant of the herbicide 4-chloro-2-methylphenoxy acetic acid (MCPA); [HSDB]

Chemical reagent

ImpuritiesREAGENT GRADE O-CHLOROPHENOXYACETIC ACID CONTAINED 1.0% OF 2,4-D AS IMPURITY AS WELL AS TRACES OF 2,4-DICHLOROPHENOLS. IT WAS SUGGESTED THAT THE BIOLOGICAL ACTIVITIES MAY HAVE BEEN A RESULT OF THE IMPURITIES PRESENT IN THE ACID.
U.S. Exports(1986) No Data
U.S. Imports(1986) No Data
U.S. Production(1986) No Data
General Manufacturing Information/2-chlorophenoxyacetic acid is/ a minor impurity in technical 4-chloro-2-methylphenoxy acetic acid (MCPA), an herbicide

Suppliers100 total

南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

Related reactions

3 records

Compound notes

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