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| CAS No.: | 146984-79-4 |
|---|---|
| Name: | 3-Chloro-6-hydroxy-2-methoxybenzoic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H7ClO4 |
| Molecular Weight: | 202.59178 |
| Synonyms: | 3-chloro-6-hydroxy-2-methoxybenzoic acid |
| Density: | 1.486 g/cm3 |
| Boiling Point: | 354.357 °C at 760 mmHg |
| Flash Point: | 168.11 °C |
| PSA: | 66.76000 |
| LogP: | 1.75240 |
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Specification
The 3-Chloro-6-hydroxy-2-methoxybenzoic acid, with the CAS registry number 146984-79-4, is also known as 3-Chloro-6-hydroxy-2-methoxy-benzoic acid. This chemical's molecular formula is C8H7ClO4 and molecular weight is 202.59178. What's more, its IUPAC name is 3-Chloro-6-hydroxy-2-methoxybenzoic acid.
Physical properties about 3-Chloro-6-hydroxy-2-methoxybenzoic acid are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.071; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.035; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 66.76 Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 46.638 cm3; (14)Molar Volume: 136.346 cm3; (15)Polarizability: 18.489×10-24 cm3; (16)Surface Tension: 58.423 dyne/cm; (17)Density: 1.486 g/cm3; (18)Flash Point: 168.11 °C; (19)Enthalpy of Vaporization: 63.249 kJ/mol; (20)Boiling Point: 354.357 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 3-Chloro-6-hydroxy-2-methoxybenzoic acid: this chemical is prepared by 3-Chloro-6-hydroxy-2-methoxy-benzoic acid methyl ester. The reaction needs reagent aq. KOH and solvent Dimethylsulfoxide. The reaction time is 4.5 hours with reaction temperature of 100-115 °C. The yield is about 40 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: COc1c(ccc(c1C(=O)O)O)Cl
(2) InChI: InChI=1/C8H7ClO4/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,10H,1H3,(H,11,12)
(3) InChIKey: UDVPCPDQXIUAKI-UHFFFAOYAH