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| CAS No.: | 147-58-0 |
|---|---|
| Name: | 2'-IODOHIPPURIC ACID |
| Molecular Structure: | |
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| Formula: | C9H8INO3 |
| Molecular Weight: | 305.072 |
| Synonyms: | Iodohippuricacid; |
| EINECS: | 205-693-5 |
| Density: | 1.871 g/cm3 |
| Melting Point: | 170-172 °C(lit.) |
| Boiling Point: | 480.9 °C at 760 mmHg |
| Flash Point: | 244.6 °C |
| Safety: | 22-24/25 |
| PSA: | 66.40000 |
| LogP: | 1.49650 |
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Specification
The Glycine,N-(2-iodobenzoyl)-, with the CAS registry number of 147-58-0, is also known as Iodohippuricacid. Its EINECS registry number is 205-693-5. This chemical's molecular formula is C9H8INO3 and molecular weight is 305.07. What's more, its IUPAC name is 2-[(2-Iodobenzoyl)amino]acetic acid. The dust of this chemical can not be breathed. And it should avoid contacting with skin and eyes. This chemical's classification code is Contrast media.
Physical properties about the Glycine,N-(2-iodobenzoyl)- are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.14; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å2; (12)Index of Refraction: 1.643; (13)Molar Refractivity: 58.97 cm3; (14)Molar Volume: 162.9 cm3; (15)Surface Tension: 62.1 dyne/cm; (16)Density: 1.871 g/cm3; (17)Flash Point: 244.6 °C; (18)Enthalpy of Vaporization: 78.52 kJ/mol; (19)Boiling Point: 480.9 °C at 760 mmHg; (20)Vapour Pressure: 4.67E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1I)NCC(=O)OA
(2) InChI: InChI=1/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
(3) InChIKey: CORFWQGVBFFZHF-UHFFFAOYAO