3-Chlorophenol

HCID 7933CAS 108-43-0

Basic information

Standard SMILES
Oc1cccc(Cl)c1
InChIKey
HORNXRXVQWOLPJ-UHFFFAOYSA-N
Molecular formula
C6H5ClO
Average molar mass
128.55 g/mol
Monoisotopic mass
128.00289246

Overview

M-chlorophenol appears as white crystals with an odor of phenol. Sinks in and slowly dissolves in water. (NTP, 1992)

Names & identifiers

Preferred name
3-Chlorophenol
IUPAC
3-chlorophenol
English name
3-Chlorophenol
Molecular formula
C6H5ClO
Molecular weight
128.56

Names & synonyms

3-Chlorophenol108-43-0m-ChlorophenolPhenol, 3-chloro-Phenol, m-chloro-3-Hydroxychlorobenzenem-Chlorophenic acidmeta-Chlorophenol3-Chloro-1-hydroxybenzeneDTXSID4024800Z2Z7M2FTADNSC-59700
Show more names
MONOCHLOROPHENOL3-Chlorphenol3-MONOCHLOROPHENOL3-Cl-phenol3-chloro-phenom-chloro-phenoPhenol,3-chloro-
DTXCID004800CHEBI:38855m-monochlorophenolmeta-monochlorophenolRefChem:93526203-582-6NSC 597003-Chloro-Phenol

Database identifiers

CAS
108-43-0
PubChem CID
7933
DTXSID
DTXSID4024800
ChEMBL
CHEMBL41172
ChEBI
CHEBI:38855
UNII
Z2Z7M2FTAD
EC Number
203-582-6
Nikkaji
J368I

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Chlorophenols

Corrosives

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 2 items

log Kow = 2.5

2.47/2.52

Odor · 2 items

Odor similar to phenol

Strong medicinal odor

TasteStrong medicinal taste

Physicochemical properties

Melting point
31 · 31-34 °C (lit.)
Boiling point
214 °C · 214 °C (lit.)
Density
1.218 g/mL · 1.218 g/mL at 25 °C (lit.)
vapor pressure
1 hPa · 1 hPa (44 °C)
refractive index
20 · n20/D 1.563(lit.)
Flash point
230 °F · >230 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 3 items

Chemical: Phenol, 3-chloro-

3-Chlorophenol: Does not have an individual approval but may be used under an appropriate group standard

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
Fire Hazards · 2 items

This chemical is probably combustible. (NTP, 1992)

Combustible. Gives off irritating or toxic fumes (or gases) in a fire.

Health Hazards · 1 item

SYMPTOMS: Symptoms of exposure to this compound include irritation, burns and corrosion of the eyes, skin, mucous membranes and upper respiratory tract. It may also cause restlessness, increase in rate of respiration, motor weakness, tremors, clonic convulsions, dyspnea, coma and death.

Hazards Summary · 2 items

A skin, eye, and respiratory tract irritant; [ICSC] Adverse effects are similar to those of phenol; [HSDB] A corrosive substance that can cause injury to the skin, eyes, mucous membranes, and upper respiratory tract; May cause convulsions; [CAMEO] See Phenol. See CHLOROPHENOLS.

The major hazards encountered in the use and handling of 3-chlorophenol stem from its toxicologic properties. Toxic by all routes (ie, ingestion, inhalation, dermal absorption), exposure to this white crystalline substance may occur from its use as a chemical intermediate. Effects from exposure can include burns to the skin and eyes, weakness, headache, dizziness, shock, and death from cardiac or pulmonary failure. Contact with 3-chlorophenol should be protected against by wearing a self-contained breathing apparatus, and chemical protective clothing specifically recommended by the shipper or producer. However, if contact does occur, immediately flush affected skin or eyes with running water for at least 15 minutes, and remove and isolate contaminated clothing. While 3-chlorophenol does not ignite easily, it can burn, producing irritating and poisonous gases. For small fires involving 3-chlorophenol, extinguish with dry chemical, CO2, Halon, water spray, or standard foam. Runoff from fire control water may give off poisonous gases, and should be controlled by diking, as necessary. 3-Chlorophenol may be shipped via air, rail, road, or water in containers bearing the label, "Keep away from food." Small spills of 3-chlorophenol may be taken up with sand or other noncombustible absorbent and placed into containers for later disposal. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance.

Reactive GroupPhenols and Cresols

Safety & protection

Fire Fighting · 2 items

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

Use water spray, foam, powder, carbon dioxide.

First Aid Measures · 4 items

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Induce vomiting (ONLY IN CONSCIOUS PERSONS!). Refer for medical attention .

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Safe StorageSeparated from strong oxidants and food and feedstuffs. Well closed.
Fire Fighting Procedures · 1 item

Use dry chemical, carbon dioxide, or foam extinguishers. Vapors are heavier than air and well collect in low areas. ...Vapors in confined areas may explode when exposed to fire. Containers may explode in fire. Storage containers and parts of containers may rocket great distances, in many directions. ...From a secure, explosion-proof location, use water spray to cool exposed containers. If cooling streams are ineffective (venting sound increases in volume and pitch, tank discolors, or shows any signs of deforming), withdraw immediately to a secure position. /Monochlorophenols/

Storage Conditions · 1 item

Store in tightly closed containers in a cool, well ventilated area. Metal containers involving the transfer of this chemical should be grounded and bonded. Where possible, automatically pump liquid from drums or other storage containers to precess containers. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters. Use only non-sparking tools and equipment, especially when opening and closing containers of this chemical. Sources of ignition such as smoking and open flames, are prohibited where this chemical is used, handled, or stored in a manner that could create a potential fire or explosion hazard. /Monochlorophenols/

Toxicology

Ecotoxicity Values · 5 items

EC50; Species: Pseudokirchneriella subcapitata (Green algae, exponential growth phase, 50000 cells/mL); Conditions: freshwater, static, 21 °C; Concentration: 29000 ug/L for 96 hr; Effect: growth, general /formulated product/

EC50; Species: Daphnia magna (Water flea, age <72 hr) Conditions: freshwater, static, 20 °C, pH 7.8-8.2, hardness 200 mg/L CaCO3, dissolved oxygen > or = 2.27 mg/L; Concentration: 15780 ug/L for 24 hr (95% confidence interval: 13800-17750 ug/L); Effect: intoxication, immobilization />95% purity/

LC50; Species: Oncorhynchus mykiss (Rainbow trout); Conditions: freshwater, renewal,14.5-15.5 °C, pH 8.0, dissolved oxygen 9.5-10.4 mg/L; Concentration: 10,000 ug/L for 48 hr /formulated product/

LC50; Species: Oryzias latipes (Medaka); Conditions: freshwater, static; Concentration: 4500 ug/L for 96 hr (95% confidence interval: 3300-6100 ug/L) /formulated product/

LD50 Oncorhynchus mykiss (Rainbow trout, weight 10-40 g) injection, ip, 5.04 mmol/kg

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an experimental Koc value of 350(2) indicates that 3-chlorophenol is expected to have moderate mobility in soil(SRC). The pKa of 3-chlorophenol is 9.12(3), indicating that this compound will partially exist in an anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization of 3-chlorophenol from moist soil surfaces is not expected to be an important fate process(SRC) given a Henry's Law constant of 3.45X10-7 atm-cu m/mole for the neutral species(5). 3-Chlorophenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.125 mm Hg(6). 3-Chlorophenol is expected to biodegrade in both aerobic and anaerobic soils with biodegradation half-lives ranging from 15 to 160 days(6-8).

AQUATIC FATE: Based on a classification scheme(1), an experimental Koc value of 350(2) and a regression-derived equation(3), indicates that 3-chlorophenol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon a Henry's Law constant of 3.45X10-7 atm-cu m/mole for the neutral species(4). According to a classification scheme(5), a measured BCF range of 5.1 to 16(6) suggests the potential for bioconcentration in aquatic organisms is low(SRC). 3-Chlorophenol has a reported half-life of 36 days in water(7), degraded 6% after 40 days in farm stream water, degraded 56% after 30 days in farm stream sediments(8), and degraded 31.7% after 5 days in Chinese river water(9), indicating that biodegradation of 3-chlorophenol in aquatic environments may be limited under certain conditions(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-chlorophenol, which has a vapor pressure of 0.125 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3-chlorophenol 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 1.4 days(SRC), calculated from its rate constant of 2.4X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 3-Chlorophenol absorbs light in the deep UV, but since there is some overlap between its absorption spectrum and the tropospheric solar spectrum, degradation by natural sunlight is possible(4).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour, through the skin and by ingestion.
Ecotoxicity Excerpts/AQUATIC SPECIES/ EC50 Chlorella pyrenoidosa (algae) exposed to concn at 500,000 ug/l, /time not specified, resulted in/ complete destruction of chlorophyll. /Monochlorophenols/
Signs and Symptoms · 3 items

Cough. Sore throat.

Redness. Pain.

Redness. Pain.

Regulatory information

Atmospheric Standards · 1 item

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Chlorophenols are produced as an intermediate or final product by process units covered under this subpart. /Chlorophenols/

Clean Water Act RequirementsToxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. /Chlorinated phenols/
State Drinking Water Guidelines(FL) FLORIDA 10 ug/l

Safety data

F
9
PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
SK2450000
ridadr
UN 2020 6.1/PG 3

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 3 items

M-CHLOROPHENOL YIELDS M-CHLOROANISOLE IN GUINEA PIGS. YIELDS 4-CHLOROCATECHOL IN RABBITS. YIELDS M-CHLOROPHENYL-BETA-D-GLUCURONIDE & M-CHLOROPHENYL SULFATE IN RABBITS.

... Various chlorophenols are formed as intermediate metabolites during the microbiological degradation of the herbicides 2,4-D & 2,4,5-T and pesticides Silvex, Ronnel, lindane, and benzene hexachloride. /Chlorophenols/

Mammalian metabolism of chlorobenzene yields 3-chlorophenol as /one of/ the major products.

Absorption, Distribution and Excretion... ABSORBED FROM ... GASTROINTESTINAL TRACT & ... PARENTERAL SITES OF INJECTION. ... EXCRETED AS CONJUGATES OF SULFURIC & GLUCURONIC ACID. /CHLOROPHENOLS/

Uses & manufacturing

Uses · 3 items

Used as an intermediate in organic synthesis; [Hawley] Used as a biocide, veterinary antiseptic, and disinfectant for homes, hospitals, and farms; [Merck Index] Used as a soil sterilant; [CHEMINFO]

Using Disinfectants or Biocides [Category: Clean]

Intermediate in organic synthesis

Impurities... Chlorinated 2-phenoxyphenols, chlorinated diphenylethers, and chlorinated dibenzofurans occur as impurities in technical grade[s] of chlorophenols. /Chlorophenols/
U.S. Imports · 2 items

(1977) 7.01X10+6 G (PRINCPL CUSTMS DISTS)

(1986) 3.33X10+5 lb

U.S. Production(1982) PROBABLY GREATER THAN 2.27X10+6 G
Methods of Manufacturing · 3 items

... FROM DIAZOTIZED M-CHLOROANILINE

BY HYDROLYSIS OF 1,3-DICHLOROBENZENE WITH CUPRIC SALTS & HYDROXYLAMINE; BY VAPOR PHASE HYDROLYSIS OF 1,2,4-TRICHLOROBENZENE IN THE PRESENCE OF A PHOSPHATE CATALYST

The mono-, di-, or trihalogenated phenols having at least one chlorine atom in a meta position ... cannot be obtained by the chlorination of phenol, but must be made by other types of reactions, such as hydrolysis, sulfonation, hydrodechlorination, hydroxylation, and alkylation. /Mono-, Di-, and Trichlorophenols with Chlorine in a Meta Position/

General Manufacturing Information · 2 items

Phenol, 3-chloro-: ACTIVE

The preparation of agricultural chemicals consumes 80-90% of chlorophenol production. /Chlorophenols/

Applications · 4 items

Uses3-Chlorophenol is a halophenol with antifungal activity. 3-Chlorophenol is commonly used as a building block in the preparation of variety of biologically active compounds. Studies suggest that 3-Chlo rophenol can be used in the regeneration of vegetal activated carbons.

Uses3-Chlorophenol is widely used in the pharmaceutical, dyes and organic synthesis industry. It is an important intermediate in the synthesis of chemicals.

Uses3-Chlorophenol is generally used in building various polycyclic aromatic systems. It is also employed in palladium-catalyzed coupling reactions to synthesize aryl intermediates in synthetic organic chemistry.

General DescriptionWhite crystals with an odor of phenol. Sinks in and slowly dissolves in water.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [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]
保定秉承新材料有限公司17531190177 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Additional notes

DefinitionChEBI: 3-chlorophenol is a monochlorophenol carrying the chloro substituent at position 3.

Related reactions

292 records

Linked notes

Loading…