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| CAS No.: | 89-20-3 |
|---|---|
| Name: | 4-Chlorophthalic acid |
| Article Data: | 45 |
| Molecular Structure: | |
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| Formula: | C8H5ClO4 |
| Molecular Weight: | 200.578 |
| Synonyms: | Phthalicacid, 4-chloro- (7CI,8CI);4-Chlorophthalic acid;NSC 57755; |
| EINECS: | 201-886-3 |
| Density: | 1.586 g/cm3 |
| Melting Point: | 157 °C |
| Boiling Point: | 399.5 °C at 760 mmHg |
| Flash Point: | 195.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 74.60000 |
| LogP: | 1.73640 |
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Specification
This chemical is called 4-Chlorophthalic acid, and its systematic name is 4-chlorobenzene-1,2-dicarboxylic acid. With the molecular formula of C8H5ClO4, its molecular weight is 200.58. The CAS registry number of this chemical is 89-20-3, and its product category is Pharmacetical.
Other characteristics of the 4-Chlorophthalic acid can be summarised as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -2.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 45 cm3; (15)Molar Volume: 126.4 cm3; (16)Polarizability: 17.84×10-24cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.586 g/cm3; (19)Flash Point: 195.4 °C; (20)Enthalpy of Vaporization: 68.58 kJ/mol; (21)Boiling Point: 399.5 °C at 760 mmHg; (22)Vapour Pressure: 4.22E-07 mmHg at 25°C.
Uses of this chemical: The 5-chloro-isoindole-1,3-dione could be obtained by the reactant of 4-Chlorophthalic acid. This reaction needs the reagent of ammonium carbonate. The yield is 91 %. This reaction should be taken for 2 hours at the temperature of 300 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1c(cc(Cl)cc1)C(=O)O
2.InChI: InChI=1/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
3.InChIKey: DVIPPHSQIBKWSA-UHFFFAOYAB