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| CAS No.: | 1967-31-3 |
|---|---|
| Name: | 2-chloroterephthalic acid |
| Article Data: | 33 |
| Molecular Structure: | |
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| Formula: | C8H5ClO4 |
| Molecular Weight: | 200.578 |
| Synonyms: | Terephthalicacid, chloro- (6CI,7CI,8CI);2-Chloroterephthalic acid;3-Chloro-4-carboxybenzoic acid;Chloroterephthalic acid;NSC 20548; |
| EINECS: | 217-817-5 |
| Density: | 1.586 g/cm3 |
| Melting Point: | 306-308 °C |
| Boiling Point: | 400.5°C at 760 mmHg |
| Flash Point: | 196°C |
| PSA: | 74.60000 |
| LogP: | 1.73640 |
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- Total:26 Page 1 of 1 1
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Specification
The 2-Chloroterephthalic acid, with the CAS registry number 1967-31-3, has the systematic name of 2-chlorobenzene-1,4-dicarboxylic acid. And the molecular formula of the chemical is C8H5ClO4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): -1.59; (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: 196 °C; (20)Enthalpy of Vaporization: 68.69 kJ/mol; (21)Boiling Point: 400.5 °C at 760 mmHg; (22)Vapour Pressure: 3.91E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Cl)C(=O)O
(2)InChI: InChI=1/C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: ZPXGNBIFHQKREO-UHFFFAOYAD