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| CAS No.: | 1193-00-6 |
|---|---|
| Name: | 4-CHLOROPHENOL SODIUM SALT |
| Molecular Structure: | |
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| Formula: | C6H4ClNaO |
| Molecular Weight: | 150.54 |
| Synonyms: | 4-Chlorophenol sodium salt;Sodium4-chlorophenolate;Sodium p-chlorophenate;Sodium p-chlorophenolate;p-Chlorophenol sodium salt; |
| EINECS: | 214-762-9 |
| Density: | 1.161g/cm3 |
| Melting Point: | 42.8oC |
| Boiling Point: | 220 °C at 760 mmHg |
| Flash Point: | 80.1 °C |
| PSA: | 23.06000 |
| LogP: | 2.48380 |
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Specification
The Phenol, 4-chloro-, sodium salt (1:1), with the CAS registry number of 1193-00-6, is also known as 4-Chlorophenol sodium salt. Its EINECS registry number is 214-762-9. This chemical's molecular formula is C6H4ClNaO and molecular weight is 150.54. What's more, its IUPAC name is Sodium 4-chlorophenolate.
Physical properties about Phenol, 4-chloro-, sodium salt (1:1) are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 41.07; (6)ACD/BCF (pH 7.4): 40.73; (7)ACD/KOC (pH 5.5): 497.25; (8)ACD/KOC (pH 7.4): 493.09; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å2; (13)Flash Point: 80.1 °C; (14)Enthalpy of Vaporization: 47.5 kJ/mol; (15)Boiling Point: 220 °C at 760 mmHg; (16)Vapour Pressure: 0.0783 mmHg at 25 °C.
Preparation: this chemical is prepared by 4-Chloro-phenol. This reaction needs reagent NaH. Meanwhile, it needs solvents Benzene and Diethyl ether. The reaction time is 30 minutes. The yield is about 77 %.
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Uses of Phenol, 4-chloro-, sodium salt (1:1): it is used to produce other chemicals. For example, it is used to produce 6-p-Chlorophenoxy-4-thia-1-hexene. The reaction needs reagent Toluene. The yield is about 48.5 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]c1ccc(Cl)cc1
(2) InChI: InChI=1/C6H5ClO.Na/c7-5-1-3-6(8)4-2-5;/h1-4,8H;/q;+1/p-1
(3) InChIKey: CFPLEOLETMZLIB-REWHXWOFAV