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| CAS No.: | 57842-10-1 |
|---|---|
| Name: | 3-IODOISONICOTINIC ACID |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C6H4INO2 |
| Molecular Weight: | 249.008 |
| Synonyms: | Isonicotinicacid, 3-iodo- (6CI);3-Iodo-4-pyridinecarboxylic acid; |
| Density: | 2.123 g/cm3 |
| Melting Point: | 205-210 °C |
| Boiling Point: | 435.7 °C at 760 mmHg |
| Flash Point: | 217.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 50.19000 |
| LogP: | 1.38440 |
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- Total:32 Page 1 of 1 1
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Specification
The 3-Iodoisonicotinic acid, with the CAS registry number 57842-10-1, is also known as 3-Iodo-4-pyridinecarboxylic acid. It belongs to the product category of Pyridines. This chemical's molecular formula is C6H4INO2 and molecular weight is 249.01. What's more, both its IUPAC name and systematic name are the same which is called 3-Iodopyridine-4-carboxylic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is used as intermediates of pyrondridin.
Physical properties about 3-Iodoisonicotinic acid are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.12; (4)ACD/LogD (pH 7.4): -2.3; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 44.18 cm3; (15)Molar Volume: 117.2 cm3; (16)Surface Tension: 69.9 dyne/cm; (17)Density: 2.123 g/cm3; (18)Flash Point: 217.3 °C; (19)Enthalpy of Vaporization: 72.95 kJ/mol; (20)Boiling Point: 435.7 °C at 760 mmHg; (21)Vapour Pressure: 2.31E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccncc1I
(2) InChI: InChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
(3) InChIKey: MJSNRTLYWDXHAQ-UHFFFAOYSA-N