5-(4-CHLOROPHENYL)-2-FUROIC ACID

The CAS register number of 5-(4-Chlorophenyl)-2-furoic acid is 41019-45-8. It also can be called as 2-Furancarboxylic acid,5-(4-chlorophenyl)- and the systematic name about this chemical is 5-(4-chlorophenyl)furan-2-carboxylic acid. The molecular formula about this chemical is C₁₁H₇ClO₃ and the molecular weight is 222.62. It belongs to the API intermediates.

Physical properties about 5-(4-Chlorophenyl)-2-furoic acid are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 0.76; (3)ACD/LogD (pH 7.4): 0.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.89; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 39.44Ų; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 54.96 cm³; (14)Molar Volume: 161.9 cm³; (15)Polarizability: 21.79x10^-24cm³; (16)Surface Tension: 50.8 dyne/cm; (17)Enthalpy of Vaporization: 67.96 kJ/mol; (18)Boiling Point: 394.4 °C at 760 mmHg; (19)Vapour Pressure: 6.29E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-aniline and furan-2-carboxylic acid. This reaction will need reagent NaNO₂, aq. HCl, CuCl₂ and solvent acetone. The yield is about 34%.

Uses of 5-(4-Chlorophenyl)-2-furoic acid: it can be used to produce 2-{6-[5-(4-chloro-phenyl)-furan-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}-phenol with 2-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenol at heating. This reaction will need reagent POCl₃ with reaction time of 2 hours. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2oc(c1ccc(Cl)cc1)cc2
(2)InChI: InChI=1/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
(3)InChIKey: XIPQHWUSDHTXOO-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
(5)Std. InChIKey: XIPQHWUSDHTXOO-UHFFFAOYSA-N