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| CAS No.: | 3240-10-6 |
|---|---|
| Name: | Propiolic acid, (p-chlorophenyl)- (8CI) |
| Article Data: | 77 |
| Molecular Structure: | |
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| Formula: | C9H5ClO2 |
| Molecular Weight: | 180.59 |
| Synonyms: | Propiolicacid, (p-chlorophenyl)- (6CI,7CI,8CI);(4-Chlorophenyl)-2-propynoic acid;3-(4-Chlorophenyl)propiolic acid;4-Chlorophenylpropiolic acid;NSC 408176;Propiolic acid, (p-chlorophenyl)- (8CI);3-(4-Chlorophenyl)prop-2-ynoic acid; |
| Density: | 1.4 g/cm3 |
| Melting Point: | 192-193 °C |
| Boiling Point: | 330.2 °C at 760 mmHg |
| Flash Point: | 153.5 °C |
| PSA: | 37.30000 |
| LogP: | 1.77610 |
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Specification
The 2-Propynoic acid,3-(4-chlorophenyl)-, with the CAS registry number 3240-10-6, is also known as Propiolic acid, (p-chlorophenyl)- (8CI). This chemical's molecular formula is C9H5ClO2 and molecular weight is 180.59. What's more, its systematic name is 3-(4-Chlorophenyl)prop-2-ynoic acid.
Physical properties of 2-Propynoic acid,3-(4-chlorophenyl)- are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 45.13 cm3; (15)Molar Volume: 128.5 cm3; (16)Polarizability: 17.89×10-24 cm3; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 153.5 °C; (20)Enthalpy of Vaporization: 60.46 kJ/mol; (21)Boiling Point: 330.2 °C at 760 mmHg; (22)Vapour Pressure: 6.77E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-[1,2-dibromo-2-(4-chloro-phenyl)-ethyl]-3-methyl-4-nitro-isoxazole by heating. This reaction will need reagent 1 N NaOH and solvent H2O with the reaction time of 10 hours. The yield is about 54%.
![2-Propynoic acid,3-(4-chlorophenyl)- can be prepared by 5-[1,2-dibromo-2-(4-chloro-phenyl)-ethyl]-3-methyl-4-nitro-isoxazole by heating](/UserFilesUpload/Preparation of 2-Propynoic acid,3-(4-chlorophenyl)-.png)
Uses of 2-Propynoic acid,3-(4-chlorophenyl)-: it can be used to produce 1-chloro-4-iodoethynyl-benzene at the temperature of 20 °C. It will need reagent tetrabutylammonium trifluoroacetate or N-iodosuccinimide and solvent 1,2-dichloro-ethane with the reaction time of 0.25 hour. The yield is about 97%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C#CC(=O)O)Cl
(2)InChI: InChI=1S/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
(3)InChIKey: HXUUKDJAFBRYMD-UHFFFAOYSA-N