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4-Chloro-3-methylphenol(CAS No. 59-50-7)

4-Chloro-3-methylphenol C7H7ClO (cas 59-50-7) Molecular Structure

59-50-7 Structure

Identification and Related Records

【Name】
4-Chloro-3-methylphenol
【Iupac name】
4-chloro-3-methylphenol
【CAS Registry number】
59-50-7
【Synonyms】
6-Chloro-3-hydroxytoluene
2-Chloro-5-hydroxytoluene
3-Methyl-4-chlorophenol
p-Chloro-m-cresol
4-Chloro-m-cresol
4-Chloro-m-cresol
PCMC
4-Chloro-m-cresol (OH=1)
4-Chloro-m-cresol 98+ %
4-Chloro-l,3-Methylphenol
【EINECS(EC#)】
200-431-6
【Molecular Formula】
C7H7ClO (Products with the same molecular formula)
【Molecular Weight】
142.58
【Inchi】
InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
【Canonical SMILES】
CC1=C(C=CC(=C1)O)Cl
【MOL File】
59-50-7.mol

Chemical and Physical Properties

【Appearance】
Off white crystals
【Density】
1.37
【Melting Point】
63-65℃
【Boiling Point】
235℃
【Refractive Index】
1.5403 (73 C)
【Flash Point】
118℃
【Water】
4 g/L (20℃)
【Solubilities】
4 g/L (20 oC)
【Color/Form】
Dimorphous crystals
Crystals from petroleum ether
WHITE OR SLIGHTLY PINK CRYSTALS
【Stability】
Stable. Incompatible with brass, oxidizing agents, copper, copper alloys.
【HS Code】
29081000
【Storage temp】
Store in a cool, dry place. Keep container closed when not in use.
【Spectral properties】
Intense mass spectral peaks: 142 m/z (100%), 107 m/z (80%), 144 m/z (32%), 77 m/z (24%)
MASS: 3931 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 1126 (Atlas of Mass Spectral Data, John Wiley and Sons, New York)
RAMAN: 224 (Sadtler Research Laboratories Spectral Collection)
IR: 5721 (Coblentz Society Spectral Collection)
UV: 1303 (Sadtler Research Laboratores Spectral Collection)
NMR: 10933(Sadtler Research Laboratories Spectral Collection); 236 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley and Sons, New York)
【Computed Properties】
Molecular Weight:142.58288 [g/mol]
Molecular Formula:C7H7ClO
XLogP3:3.1
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:6
Exact Mass:142.018543
MonoIsotopic Mass:142.018543
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Formal Charge:0
Complexity:94.9
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R21/22;R41;R43;R50
【Safety Statements 】
S26;S36/37/39;S61
【HazardClass】
6.1(a)
【Safety】

Hazard Codes of 4-Chloro-3-methylphenol (CAS NO.59-50-7):?Xn,N,T,F
Risk Statements: 21/22-41-43-50-39-23/24/25-11-38?
R21/22: Harmful in contact with skin and if swallowed.?
R41: Risk of serious damage to the eyes.?
R43: May cause sensitization by skin contact.?
R50: Very toxic to aquatic organisms.?
R39: Danger of very serious irreversible effects.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.?
R11: Highly flammable.?
R38: Irritating to skin.
Safety Statements: 26-36/37/39-61-45-16-7-28?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S16: Keep away from sources of ignition.?
S7: Keep container tightly closed.?
S28: After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
RTECS: GO7100000
HazardClass: 6.1(a)
PackingGroup: II
HS Code: 29081000
Poison by intravenous, subcutaneous, and intraperitoneal routes. Moderately toxic by ingestion. An allergen. Mutation data reported. Incompatible with sodium hydroxide. When heated to decomposition it emits toxic fumes of Cl? and phosgene. See also CRESOL and CHLOROPHENOLS.

【PackingGroup 】
II
【Skin, Eye, and Respiratory Irritations】
...Irritant to skin.
Not irritating to skin in concn of 0.5 to 1.0% in alcohol.
【Cleanup Methods】
Activated carbon is a good method for removing chlorophenols from water. Competitive adsorption occurs between chlorophenols and humic substances present in nearly all municipal water supplies. This competition decreases the capacity of carbon for chlorophenols. /Chlorophenols/
【Transport】
UN 2669/3077
【Formulations/Preparations】
99.9999% chloro-3-cresol
Formulation Types Registered: End use, manufacturing use; crystalline.
【DOT Emergency Guidelines】
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Water spray, fog or regular foam. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Use water spray; do not use straight streams. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading . Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Chlorocresols; Chlorocresols, liquid; Chlorocresols, solid; Chlorocresols, solution/
【Reactivities and Incompatibilities】
p-Chloro-m-cresol is corrosive to metals and forms complex compounds with transition metal ions. Slow discoloration of the chemical occurs in the presence of sunlight.
【Other Preventative Measures】
Wash contaminated areas of skin with concentrated soap solution without delay. Contaminated gloves, clothing, shoes should be immediately removed and disposed of in an incinerator. /4-Chlorophenol/
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers.
【Protective Equipment and Clothing】
...Irritant to skin.
Not irritating to skin in concn of 0.5 to 1.0% in alcohol.
【Octanol/Water Partition Coefficient】
log Kow = 3.10
【Report】

Reported in EPA TSCA Inventory. Chlorophenol compounds are on the Community Right-To-Know List.

【Disposal Methods】
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U039, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
A good candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids.
A pilot plant study was conducted to evaluate the fate and behavior of 22 toxic organic compounds in conventional activated sludge wastewater treatment plants. The organic cmpd, 3-methyl-4-chlorophenol, spiked at a nominal concn of 50 ug/l was about 95-98% removable. Results showed that biodegradability was variable & was a function of molecular structure.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

PREPD BY CHLORINATION OF M-CRESOL: DE 90847 (1897 TO KALLE), FRDL 4, 94; LASCHINGER, US 1847566 (1932), CA 26, 2471 (1932) ... .
【Usage】

External germicides, preservative for glues, gums, paints, inks, textile & leather goods.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Chemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
【Therapeutic Uses】
MEDICATION (VET): In topical medicaments and in intrauterine lubricants as antiseptic and preservative (0.1-0.2% concentration).
Chlorocresol and chloracetamide are used in medications, glues, and cosmetics as preservatives. [Dooms-Goossens A et al; Contact Dermatitis 7 (1): 51-2 (1981)]

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of 3-methyl-4-chlorophenol with photochemically-produced hydroxyl radicals has been estimated as 2.6X10-11 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 15 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 3-Methyl-4-chlorophenol is not expected to undergo hydrolysis in the environment because phenols are generally resistant to hydrolysis(2,3). The UV absorption spectrum of 3-methyl-4-chlorophenol exhibits absorption above 290 nm which suggests the potential for direct photolysis(3). Similar compounds (chlorophenol, dichlorophenol) have been shown to photodegrade in sunlight or UV light (above 290 nm), but the rate at which photolysis may occur in the environment has not been determined(3,4). Chlorinated phenols will undergo photolysis in aqueous solutions as a result of ultraviolet irradiation, and that photodegradation leads to the substitution of hydroxyl groups in place of the chlorine atoms with subsequent polymer formation(4). Indirect photolysis in water has been observed at 2.7 mg/l in the presence of humic acid with a half-life of 3.3-46 hours depending on exposure to artificial light or to sunlight(5).

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