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2845-85-4

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Basic Information
CAS No.: 2845-85-4
Name: 4-chloroisophthalic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 2845-85-4 (4-chloroisophthalic acid)
Formula: C8H5ClO4
Molecular Weight: 200.578
Synonyms: Isophthalicacid, 4-chloro- (6CI,7CI,8CI);4-Chloroisophthalic acid;NSC 409493;
Density: 1.586g/cm3
Melting Point: >290 °C
Boiling Point: 424.9°Cat760mmHg
Flash Point: 210.8°C
PSA: 74.60000
LogP: 1.73640
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Specification

The 4-Chloroisophthalic acid with its cas register number is 2845-85-4. It also can be called as 4-Chlorobenzene-1,3-dicarboxylic acid and the IUPAC Name about this chemical is 4-chlorobenzene-1,3-dicarboxylic acid.

Physical properties about 4-Chloroisophthalic acid are: (1)ACD/LogP: 1.97; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 52.6Å2; (10)Index of Refraction: 1.63; (11)Molar Refractivity: 45 cm3; (12)Molar Volume: 126.4 cm3; (13)Polarizability: 17.84x10-24cm3; (14)Surface Tension: 71.2 dyne/cm; (15)Enthalpy of Vaporization: 71.63 kJ/mol; (16)Vapour Pressure: 5.59E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)Cl
(2)InChI: InChI=1S/C8H5ClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: APLYBKHRTXFIBT-UHFFFAOYSA-N