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| CAS No.: | 6301-60-6 |
|---|---|
| Name: | 4-iodophthalic acid |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H5IO4 |
| Molecular Weight: | 292.03 |
| Synonyms: | Phthalicacid, 4-iodo- (8CI);4-Iodobenzene-o-dicarboxylic acid;4-Iodophthalic acid;NSC 42483; |
| EINECS: | 228-594-9 |
| Density: | 2.138 g/cm3 |
| Melting Point: | 180-184 °C |
| Boiling Point: | 431.1 °C at 760 mmHg |
| Flash Point: | 214.5 °C |
| PSA: | 74.60000 |
| LogP: | 1.68760 |
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- Total:36 Page 1 of 1 1
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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