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| CAS No.: | 22620-27-5 |
|---|---|
| Name: | 5-Chloronicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H4ClNO2 |
| Molecular Weight: | 157.556 |
| Synonyms: | Nicotinicacid, 5-chloro- (6CI,7CI,8CI);5-Chloro-3-pyridinecarboxylic acid;NSC 63881; |
| Density: | 1.47 g/cm3 |
| Melting Point: | 169-171 °C |
| Boiling Point: | 303.7 °C at 760 mmHg |
| Flash Point: | 137.5 °C |
| Appearance: | off white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22 |
| PSA: | 50.19000 |
| LogP: | 1.43320 |
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Specification
The 5-Chloronicotinic acid is an organic compound with the formula C6H4ClNO2. The IUPAC name of this chemical is 5-chloropyridine-3-carboxylic acid. With the CAS registry number 22620-27-5, it is also named as Acide 5-chloronicotinique. The product's categories are Pharmacetical; Carboxylic Acids; Pyridines; Carboxylic Acids.
Physical properties about 5-Chloronicotinic acid are: (1)ACD/LogP: 1.40; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 39.19 Å2; (10)Index of Refraction: 1.59; (11)Molar Refractivity: 36.16 cm3; (12)Molar Volume: 107.1 cm3; (13)Polarizability: 14.33×10-24cm3; (14)Surface Tension: 61 dyne/cm; (15)Density: 1.47 g/cm3; (16)Flash Point: 137.5 °C; (17)Enthalpy of Vaporization: 57.45 kJ/mol; (18)Boiling Point: 303.7 °C at 760 mmHg; (19)Vapour Pressure: 0.000402 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cncc1Cl)C(=O)O
(2)InChI: InChI=1/C6H4ClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
(3)InChIKey: XYLPLVUYPAPCML-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H4ClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
(5)Std. InChIKey: XYLPLVUYPAPCML-UHFFFAOYSA-N