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4-Iodophthalic acid

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Name

4-Iodophthalic acid

EINECS 228-594-9
CAS No. 6301-60-6 Density 2.138 g/cm3
PSA 74.60000 LogP 1.68760
Solubility N/A Melting Point 180-184 °C
Formula C8H5IO4 Boiling Point 431.1 °C at 760 mmHg
Molecular Weight 292.03 Flash Point 214.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6301-60-6 (4-iodophthalic acid) Hazard Symbols N/A
Synonyms

Phthalicacid, 4-iodo- (8CI);4-Iodobenzene-o-dicarboxylic acid;4-Iodophthalic acid;NSC 42483;

Article Data 9

4-Iodophthalic acid Specification

The 4-Iodophthalic acid, with the CAS registry number 6301-60-6, is also known as 4-Iodo-1,2-benzenedicarboxylic acid. Its EINECS registry number is 228-594-9. This chemical's molecular formula is C8H5IO4 and molecular weight is 292.03. Its IUPAC name is called 4-iodophthalic acid.

Physical properties of 4-Iodophthalic acid: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -2.01; (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)Index of Refraction: 1.704; (13)Molar Refractivity: 53.01 cm3; (14)Molar Volume: 136.5 cm3; (15)Surface Tension: 78.9 dyne/cm; (16)Density: 2.138 g/cm3; (17)Flash Point: 214.5 °C; (18)Enthalpy of Vaporization: 72.38 kJ/mol; (19)Boiling Point: 431.1 °C at 760 mmHg; (20)Vapour Pressure: 3.38E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1I)C(=O)O)C(=O)O
(2)InChI: InChI=1S/C8H5IO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: NVBFLFQAJXJZIE-UHFFFAOYSA-N

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