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CAS No.: | 1570-64-5 |
---|---|
Name: | 4-Chloro-2-methylphenol |
Article Data: | 61 |
Molecular Structure: | |
Formula: | C7H7ClO |
Molecular Weight: | 142.585 |
Synonyms: | o-Cresol,4-chloro- (7CI,8CI);4-Chloro-2-cresol;4-Chloro-o-cresol;5-Chloro-2-hydroxytoluene;NSC 2851;PCOC;p-Chloro-o-cresol; |
EINECS: | 216-381-3 |
Density: | 1.228 g/cm3 |
Melting Point: | 43-46 °C(lit.) |
Boiling Point: | 225.3 °C at 760 mmHg |
Flash Point: | 90.1 °C |
Solubility: | <0.1 g/100 mL at 15 °C in water |
Appearance: | Off-white to slightly brownish crystalline solid |
Hazard Symbols: | T, C, N, Xn |
Risk Codes: | 23-35-50-38-21/22 |
Safety: | 26-36/37/39-45-61-28 |
Transport Information: | UN 2669/3437 |
PSA: | 20.23000 |
LogP: | 2.35400 |
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Reported in EPA TSCA Inventory. Chlorophenol compounds are on the Community Right-To-Know List.
The IUPAC name of 4-Chloro-o-cresol is 4-chloro-2-methylphenol. With the CAS registry number 1570-64-5, it is also named as Phenol, 4-chloro-2-methyl-. The product's categories are Biocides; Phenol & Thiophenol & Mercaptan; Phenoles and Thiophenoles; Chlorine Compounds; Phenols. It is off-white to slightly brownish crystalline solid which can react vigorously with concentrated sodium hydroxide solutions and also reacts with other bases. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (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)ACD/BCF (pH 5.5): 91.88; (6)ACD/BCF (pH 7.4): 91.57; (7)ACD/KOC (pH 5.5): 884.88; (8)ACD/KOC (pH 7.4): 881.91; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 37.85 cm3; (14)Molar Volume: 116 cm3; (15)Polarizability: 15×10-24 cm3; (16)Surface Tension: 42.1 dyne/cm; (17)Enthalpy of Vaporization: 48.06 kJ/mol; (18)Vapour Pressure: 0.0581 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 142.018543; (21)MonoIsotopic Mass: 142.018543; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9; (24)Complexity: 94.9.
Preparation of 4-Chloro-o-cresol: It can be obtained by 2-methyl-phenol. This reaction needs reagent SO2Cl2.
Uses of 4-Chloro-o-cresol: It is used as intermediate in organic synthesis. For example: it can react with sulfuric acid dimethyl ester to get 4-chloro-2-methyl-anisole. This reaction needs reagent aq. NaOH.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful in contact with skin and if swallowed, but also toxic by inhalation and very toxic to aquatic organisms. In addition, it can cause severe burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) So people should avoid release it to the environment. Refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(c(O)cc1)C
2. InChI:InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
3. InChIKey:RHPUJHQBPORFGV-UHFFFAOYAB
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03270, | |
mouse | LD50 | oral | 1320mg/kg (1320mg/kg) | Pharmazie. Vol. 30, Pg. 147, 1975. |