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| CAS No.: | 43050-28-8 |
|---|---|
| Name: | 1-(4-METHOXYPHENYL)-1-CYCLOPENTANECARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C13H16O3 |
| Molecular Weight: | 220.268 |
| Synonyms: | 1-(4-Methoxyphenyl)cyclopentanecarboxylicacid;1-(p-Methoxyphenyl)cyclopentanecarboxylic acid;NSC 155172; |
| EINECS: | 256-063-1 |
| Density: | 1.174 g/cm3 |
| Melting Point: | 151-156 °C |
| Boiling Point: | 375.5 °C at 760 mmHg |
| Flash Point: | 143.3 °C |
| Appearance: | light brown powder |
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 2.59160 |
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Specification
The Cyclopentanecarboxylicacid, 1-(4-methoxyphenyl)-, with the CAS registry number 43050-28-8, is also known as 1-(4-Methoxyphenyl)cyclopentanecarboxylicacid and 1-(p-Methoxyphenyl)cyclopentanecarboxylic acid. Its EINECS registry number is 256-063-1. This chemical's molecular formula is C13H16O3 and molecular weight is 220.2643. What's more, its IUPAC name is 1-(4-Methoxyphenyl)cyclopentane-1-carboxylic acid. When you are dealing with this chemical, you should be very careful. You should avoid contact with skin and eyes.
Physical properties about this chemical are: (1) ACD/LogP: 2.59; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.59; (4) ACD/LogD (pH 7.4): -0.22; (5) ACD/BCF (pH 5.5): 5.45; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 60.7; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 35.53 Å2; (13) Index of Refraction: 1.554; (14) Molar Refractivity: 60.19 cm3; (15) Molar Volume: 187.5 cm3; (16) Polarizability: 23.86×10-24 cm3; (17) Surface Tension: 47.1 dyne/cm; (18) Density: 1.174 g/cm3; (19) Flash Point: 143.3 °C; (20) Enthalpy of Vaporization: 65.73 kJ/mol; (21) Boiling Point: 375.5 °C at 760 mmHg; (22) Vapour Pressure: 2.63E-06 mmHg at 25 °C.
Preparation of Cyclopentanecarboxylicacid, 1-(4-methoxyphenyl)-: this chemical is prepared by 1-(4-Methoxy-phenyl)-cyclopentanecarbonitrile. This reaction needs reagent KOH and solvent bis-(2-hydroxy-ethyl) ether by heating for 6 hours. The yield is 66.6 %. And the reaction equation is as followed:
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Use of Cyclopentanecarboxylicacid, 1-(4-methoxyphenyl)-: it is used to produce other chemicals. For example, it is used to produce 4-Cyclopent-1-enyl-anisole. The reaction occurs with reagents Mn(OAc)3*2H2O, AcOH by heating for 10 min. The yield is 39 %. And the reaction equation is as followed:
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(c1ccc(OC)cc1)CCCC2
(2) InChI: InChI=1/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
(3) InChIKey: OMMROWIAJMZSLF-UHFFFAOYAW