Product Name

  • Name

    3-Chloroisonicotinic acid

  • EINECS
  • CAS No. 88912-27-0
  • Article Data8
  • CAS DataBase
  • Density 1.47 g/cm3
  • Solubility
  • Melting Point 227-231 °C (dec.)(lit.)
  • Formula C6H4ClNO2
  • Boiling Point 387 °C at 760 mmHg
  • Molecular Weight 157.556
  • Flash Point 187.8 °C
  • Transport Information
  • Appearance
  • Safety 36
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 88912-27-0 (3-Chloroisonicotinic acid)
  • Hazard Symbols HarmfulXn; IrritantXi
  • Synonyms Isonicotinicacid, 3-chloro- (6CI,7CI);3-Chloro-4-pyridinecarboxylic acid;3-chloropyridine-4-carboxylic acid;4-Pyridinecarboxylic acid, 3-chloro-;Acide 3-chloroisonicotinique;
  • PSA 50.19000
  • LogP 1.43320

3-Chloroisonicotinic acid Specification

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

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