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CAS No.: | 849830-15-5 |
---|---|
Name: | 6-IODO-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER |
Molecular Structure: | |
Formula: | C7H6INO2 |
Molecular Weight: | 263.035 |
Synonyms: | 6-Iodo-pyridine-2-carboxylic acid methyl ester; |
Density: | 1.16 g/cm3 |
Melting Point: | 111-112 °C |
Boiling Point: | 314.4 °C at 760 mmHg |
Flash Point: | 136.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 39.19000 |
LogP: | 1.47280 |
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The IUPAC name of 2-Pyridinecarboxylicacid, 6-iodo-, methyl ester is methyl 6-iodopyridine-2-carboxylate. With the CAS registry number 849830-15-5, it is also named as 6-Iodo-pyridine-2-carboxylic acid methyl ester. In addition, its molecular formula is C7H6INO2 and its molecular weight is 263.03.
The other characteristics of 2-Pyridinecarboxylicacid, 6-iodo-, methyl ester can be summarized as: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.83; (6)ACD/BCF (pH 7.4): 27.83; (7)ACD/KOC (pH 5.5): 376.36; (8)ACD/KOC (pH 7.4): 376.36; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 56.72 cm3; (15)Molar Volume: 191.4 cm3; (16)Polarizability: 22.48×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 136.2 °C; (20)Melting Point: 111-112 °C; (21)Enthalpy of Vaporization: 55.56 kJ/mol; (22)Boiling Point: 314.4 °C at 760 mmHg; (23)Vapour Pressure: 0.000467 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1cccc(I)n1
(2)InChI: InChI=1/C7H6INO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
(3)InChIKey: GUTYNFXCTKHUAX-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
(5)Std. InChIKey: GUTYNFXCTKHUAX-UHFFFAOYSA-N