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5-(4-Chlorophenyl)-2-furoic acid

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Name

5-(4-Chlorophenyl)-2-furoic acid

EINECS N/A
CAS No. 41019-45-8 Density 1.374 g/cm3
PSA 50.44000 LogP 3.29820
Solubility N/A Melting Point 198-201 °C (dec.)(lit.)
Formula C11H7ClO3 Boiling Point 394.4 °C at 760 mmHg
Molecular Weight 222.628 Flash Point 192.3 °C
Transport Information N/A Appearance Pale brown powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 41019-45-8 (5-(4-CHLOROPHENYL)-2-FUROIC ACID) Hazard Symbols IrritantXi
Synonyms

2-Furoicacid, 5-(p-chlorophenyl)- (6CI);2-(4-Chlorophenyl)-5-furancarboxylic acid;5-(4-Chlorophenyl)-2-furancarboxylic acid;5-(4-Chlorophenyl)-2-furoic acid;5-(4-Chlorophenyl)pyromucic acid;5-(p-Chlorophenyl)-2-furancarboxylic acid;5-(p-Chlorophenyl)-2-furoic acid;F 1292;

Article Data 29

5-(4-Chlorophenyl)-2-furoic acid Specification

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: 39.44Å2; (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

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