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EINECS 200-431-6
CAS No. 59-50-7 Density 1.228 g/cm3
Solubility 4 g/L (20 ºC) Melting Point 63-65 °C
Formula C7H7ClO Boiling Point 235 °C at 760 mmHg
Molecular Weight 142.59 Flash Point 93.4 °C
Transport Information UN 3077 9/PG 3 Appearance white or pink crystals
Safety 26-36/37/39-61-45-36/37-16-7-28 Risk Codes 21/22-41-43-50-39/23/24/25-23/24/25-11-38
Molecular Structure Molecular Structure of 59-50-7 (Phenol,4-chloro-3-methyl-) Hazard Symbols HarmfulXn; DangerousN; ToxicT; FlammableF

m-Cresol,4-chloro- (8CI);1-Chloro-2-methyl-4-hydroxybenzene;2-Chloro-5-hydroxytoluene;3-Methyl-4-chlorophenol;4-Chloro-3-cresol;4-Chloro-5-methylphenol;4-Chloro-m-cresol;6-Chloro-3-hydroxytoluene;Aptal;Baktol;Baktolan;Candaseptic;NSC 4166;Neopredisan;Ottafact;PCMC;Parmetol;Parol;Peritonan;Preventol CMK;Raschit;Raschit K;Rasen-Anicon;p-Chloro-m-cresol;para-Chloro-meta-cresol;


4-Chloro-3-methylphenol Consensus Reports

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

4-Chloro-3-methylphenol Specification

The IUPAC name of this chemical is 4-Chloro-3-methylphenol. With the CAS registry number 59-50-7 and EINECS 200-431-6, it is also named as Phenol,4-chloro-3-methyl-. In addition, the molecula formula is C7H7ClO and the molecular weight is 142.58. It belongs to the classes of Industrial/Fine Chemicals; Fluorobenzene; Biocides; Aromatic Phenols; Organics; Phenoles and thiophenoles; Highly Purified Reagents; Other Categories; Zone Refined Products. It is a kind of white or pink crystals.

Physical properties about this chemical are: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.88; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.565; (10)Molar Refractivity: 37.85 cm3; (11)Molar Volume: 116 cm3; (12)Polarizability: 15 ×10-24cm3; (13)Surface Tension: 42.1 dyne/cm; (14)Density: 1.228 g/cm3; (15)Flash Point: 93.4 °C; (16)Enthalpy of Vaporization: 49.09 kJ/mol; (17)Boiling Point: 235 °C at 760 mmHg; (18)Vapour Pressure: 0.0335 mmHg at 25°C.

Preparation of 4-Chloro-3-methylphenol: it can be prepared by m-cresol and dichlorosulfuryl. You can add the m-cresol into the dichlorosulfuryl slowly with stirring. The reaction temperature should be controlled at 30-50 °C. And the reaction time is 16 hours. After the reaction, you should wash the product with water, then wash it with sodium carbonate solution until alkaline and wash with hot water to neutral at last. After separating the oil, you should dry the product with anhydrous calcium chloride. Then vacuum distillation the product after filtering the desiccant.

Uses of 4-Chloro-3-methylphenol: it can be used as preservative of baby cosmetics and protein shampoo. It also can be used in organic synthesis, such as dyes and film preservatives. And it can be used to get 2,6-dibromo-4-chloro-3-methyl-phenol. This reaction will need reagent NBS. The reaction time is 0.1 minute at reaction temperature of 5 °C. The yield is about 50%. It is a kind of solid phase reaction.

4-Chloro-3-methylphenol can be used to get 2,6-dibromo-4-chloro-3-methyl-phenol.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful in contact with skin and if swallowed. And it is toxic by inhalation, in contact with skin and if swallowed and very toxic to aquatic organisms and. It has very serious irreversible effects and risk of serious damage to the eyes. In addition, it may cause sensitization by skin contact. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should avoid release to the environment and refer to special instructions / safety data sheets. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). You also should keep away from sources of ignition and keep container tightly closed. After contact with skin, you should wash immediately with plenty of soap-suds.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(Cl)c(C)c1
(2)InChI: InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 70mg/kg (70mg/kg) BEHAVIORAL: COMA

Quarterly Journal of Pharmacy & Pharmacology. Vol. 12, Pg. 212, 1939.
mouse LD50 oral 600mg/kg (600mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.
mouse LD50 subcutaneous 360mg/kg (360mg/kg) BEHAVIORAL: GENERAL ANESTHETIC


Quarterly Journal of Pharmacy & Pharmacology. Vol. 12, Pg. 212, 1939.
rat LD50 oral 1830mg/kg (1830mg/kg)   Personal Communication from P. Schmitz, Bayer AG, 5090 Leverkusen, Bayerwerk, Fed. Rep. Ger., April 4, 1986Vol. 04APR1986,
rat LD50 subcutaneous 400mg/kg (400mg/kg)   Quarterly Journal of Pharmacy & Pharmacology. Vol. 12, Pg. 212, 1939.

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