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CAS No.: | 88912-27-0 |
---|---|
Name: | 3-Chloroisonicotinic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C6H4ClNO2 |
Molecular Weight: | 157.556 |
Synonyms: | Isonicotinicacid, 3-chloro- (6CI,7CI);3-Chloro-4-pyridinecarboxylic acid;3-chloropyridine-4-carboxylic acid;4-Pyridinecarboxylic acid, 3-chloro-;Acide 3-chloroisonicotinique; |
Density: | 1.47 g/cm3 |
Melting Point: | 227-231 °C (dec.)(lit.) |
Boiling Point: | 387 °C at 760 mmHg |
Flash Point: | 187.8 °C |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 22 |
Safety: | 36 |
PSA: | 50.19000 |
LogP: | 1.43320 |
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The 3-Chloroisonicotinic acid, with the CAS registry number 88912-27-0, has the systematic name of 3-chloropyridine-4-carboxylic acid. It bleongs to the following product categories: Pyridine; Pharmacetical; Building Blocks; Carboxy; Pyridines. And the molecular formula of this chemical is C6H4ClNO2. What's more, it is harmful if swallowed. Therefore, you had better wear suitable protective clothing.
The physical properties of 3-Chloroisonicotinic acid are as following: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.1; (4)ACD/LogD (pH 7.4): -2.22; (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: 1.59; (14)Molar Refractivity: 36.16 cm3; (15)Molar Volume: 107.1 cm3; (16)Polarizability: 14.33×10-24cm3; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 187.8 °C; (20)Enthalpy of Vaporization: 67.08 kJ/mol; (21)Boiling Point: 387 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical.You can still convert the following datas into molecular structure:
(1)SMILES: c1cncc(c1C(=O)O)Cl
(2)InChI: InChI=1/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
(3)InChIKey: MYAZXWFEMDJTFE-UHFFFAOYAK