Pharmaceutical Materials

CAS Number: 59-50-7

Molecular Formula: C7H7ClO

Molecular Weight: 142.58

Appearance: White to off-white solid

Melting Point: 63-67°C

Usage: Mainly used as a preservative and intermediate in organic synthesis.

Attribute	Description
Name	4-Chloro-3-methylphenol
CAS Number	59-50-7
Chemical Formula	C7H7ClO
Molecular Weight	142.58 g/mol (or 142.59. depending on isotopic composition)
Synonyms	p-Chloro-m-cresol, 3-Methyl-4-chlorophenol, 2-Chloro-5-hydroxytoluene, 4-Chloro-3-methyl-1-phenol, PCMC
Chemical Structure	<img src=”https://example.com/4-chloro-3-methylphenol-structure” /> (Note: Replace with an actual image link)
Physical State	White to off-white crystalline powder
Odor	Phenolic odor
Melting Point	66°C (some sources report 55.5°C)
Boiling Point	235°C
Solubility	Slightly soluble in water Soluble in ethanol, ether, benzene, acetone, chloroform, and petroleum ether
Density	Approximately 1.26 g/mL at 20°C
Refractive Index	nD20: 1.556
Chemical Properties	Phenolic compound with a chlorinated aromatic ring Reacts with acids to form phenolic salts Undergoes substitution reactions at the aromatic ring
Applications	Used as an antiseptic and preservative in pharmaceuticals, cosmetics, and personal care products Intermediate in the synthesis of dyes, pesticides, and other organic compounds
Production Methods	Prepared by the chlorination of 3-methylphenol Alternatively, produced by the chlorination of toluene followed by hydrolysis and oxidation
Safety Hazards	Harmful if swallowed or inhaled May cause skin irritation and sensitization Risk of explosion if heated to decomposition Emits toxic fumes when heated Keep away from heat, sparks, and open flames
Storage Conditions	Store in a cool, dry place Keep container tightly closed and protected from light
Disposal	Dispose of in accordance with local regulations and guidelines for hazardous waste

Names and Identifiers

Name	4-Chloro-3-methylphenol
Synonyms	PCMC p-Choro-m-cresol 4-chloro-m-creso p-Chloro-m-cresol P-CHLORO-M-CRESOL 4-Chloro-m-cresol 4-Chloro-5-methylphenol 4-Chloro-3-methylphenol 3-Methyl-4-chlorophenol 4-chloro-3-methyl-pheno PARA CHLORO META CRESOL 4-Chloro-l,3-Methylphenol 2-Chloro-5-hydroxytoluene 6-Chloro-3-hydroxytoluene 4-chloro-1-hydroxy-3-methylbenzene 4-chloro-3-methylphenol(p-chlorocresol)
CAS	59-50-7
EINECS	200-431-6
InChI	InChI=1/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
InChIKey	CFKMVGJGLGKFKI-UHFFFAOYSA-N

59-50-7 – Physico-chemical Properties

Molecular Formula	C7H7ClO
Molar Mass	142.58
Density	1.370
Melting Point	63-65 °C (lit.)
Boling Point	235 °C (lit.)
Flash Point	118 °C
Water Solubility	4 g/L (20 ºC)
Solubility	methanol: soluble1g/10 mL, clear, colorless
Appearance	Tablets
Color	White
Merck	14,2133
BRN	1237629
pKa	pKa 9.55(t = 25) (Uncertain)
PH	6.5 (1g/l, H2O, 20℃)
Storage Condition	Store below +30°C.
Stability	Stable. Incompatible with brass, oxidizing agents, copper, copper alloys.
Refractive Index	1.5449 (estimate)
Physical and Chemical Properties	Melting Point 63-65°C boiling point 235°C flash point 118°C water-soluble 4g/L (20°C)
Use	Used as a medical preservative

59-50-7 – Risk and Safety

Risk Codes	R21/22 – Harmful in contact with skin and if swallowed. R41 – Risk of serious damage to eyes R43 – May cause sensitization by skin contact R50 – Very Toxic to aquatic organisms R39/23/24/25 – R23/24/25 – Toxic by inhalation, in contact with skin and if swallowed. R11 – Highly Flammable R38 – Irritating to the skin
Safety Description	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.) S36/37 – Wear suitable protective clothing and gloves. S16 – Keep away from sources of ignition. S7 – Keep container tightly closed. S28 – After contact with skin, wash immediately with plenty of soap-suds.
UN IDs	UN 3077 9/PG 3
WGK Germany	2
RTECS	GO7100000
TSCA	Yes
HS Code	29081000
Hazard Class	6.1(a)
Packing Group	II
Toxicity	LD50 orally in Rabbit: 1830 mg/kg LD50 dermal Rat > 2000 mg/kg

Reference Information

Henry’s Law Constant	2.5(x 10-6 atm?m3/mol)at 20 °C (calculated, Mabey et al., 1982)
introduction	4-chloro -3-cresol is colorless crystalline with phenol smell; Insoluble in water, soluble in most organic solvents; Stable properties.
application	4-chloro-3-cresol is a phenolic derivative, which can be used as a preservative and disinfectant.
Use	4-chloro-3-cresol is a Rianudine receptor activator. Used in organic synthesis, such as dyes, film preservatives, etc. Used as a pharmaceutical preservative
Production method	Reacts by m-cresol and dichlorothioyl. Under stirring, m-cresol was slowly added with dichlorothioyl, and the reaction temperature was controlled at 30-50 ℃. After adding, keep the temperature for 16h, wash with water, wash with sodium carbonate solution until alkaline, and then wash with hot water until neutral. The separated oil layer is dried with anhydrous calcium chloride, filtered to remove the desiccant, then distilled under reduced pressure, poured into petroleum ether, cooled, filtered, and dried to obtain the finished product.
category	toxic substances
toxicity classification	poisoning
acute toxicity	oral-rat LD50: 1830 mg/kg; Oral-mouse LD50: 600 mg/kg
flammability hazard characteristics	heat emits toxic chloride, phosgene smoke
storage and transportation characteristics	warehouse ventilation and low temperature drying; Separate storage and transportation from sodium hydroxide
fire extinguishing agent	carbon dioxide, sand, foam, dry powder
spontaneous combustion temperature	590°C

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