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| CAS No.: | 58573-94-7 |
|---|---|
| Name: | 4-(4'-N-HEPTYLPHENYL)BENZOIC ACID |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C20H24O2 |
| Molecular Weight: | 296.409 |
| Synonyms: | 4'-Heptylbiphenyl-4-carboxylicacid;4-(4-Heptylphenyl)benzoic Acid;4-Heptyl-4′-biphenylcarboxylic Acid;4-(4'-N-Heptylphenyl)benzoic Acid; |
| Density: | 1.048 g/cm3 |
| Melting Point: | ?31?°C(lit.) |
| Boiling Point: | 449.9 °C at 760 mmHg |
| Flash Point: | 211 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 37.30000 |
| LogP: | 5.56470 |
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Specification
This chemical is called [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl-, and it can also be named as 4-Heptyl-4´-biphenylcarboxylic acid. With the molecular formula of C20H24O2, its molecular weight is 296.4. The CAS registry number of this chemical is 58573-94-7, and its product categories are Biphenyl & Diphenyl ether; Biphenyls (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. Additionally, this chemical should be stored in the closed container in the cool and dry place.
Other characteristics of the [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl- can be summarised as followings: (1)ACD/LogP: 7.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.11; (4)ACD/LogD (pH 7.4): 4.54; (5)ACD/BCF (pH 5.5): 12657.94; (6)ACD/BCF (pH 7.4): 340.24; (7)ACD/KOC (pH 5.5): 12922.8; (8)ACD/KOC (pH 7.4): 347.36; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 90.48 cm3; (15)Molar Volume: 282.5 cm3; (16)Polarizability: 35.87×10-24 cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.048 g/cm3; (19)Flash Point: 211 °C; (20)Enthalpy of Vaporization: 74.68 kJ/mol; (21)Boiling Point: 449.9 °C at 760 mmHg; (22)Vapour Pressure: 7.02E-09 mmHg at 25°C.
Production method of this chemical: The [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl- could be obtained by the reactant of 4'-Heptyl-biphenyl-4-carbonitrile. This reaction needs the reagent of 6M H2SO4. The yield is 85 %. In addition, this reaction should be taken for 3 hours at the temperature of 180 °C.
![The [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl- could be obtained by the reactant of 4'-Heptyl-biphenyl-4-carbonitrile.](/UserFilesUpload/Preparation of [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl-.jpg)
Uses of this chemical: The 4-Heptyl-4'-biphenylcarbonyl chloride could be obtained by the reactant of [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl-. This reaction needs the reagent of SOCl2, and the solvent of benzene. This reaction should be taken for 4 hours. The other condition is heating.
![The 4-Heptyl-4'-biphenylcarbonyl chloride could be obtained by the reactant of [1,1'-Biphenyl]-4-carboxylicacid, 4'-heptyl-.](/UserFilesUpload/2222111.png)
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2ccc(c1ccc(cc1)CCCCCCC)cc2
2.InChI: InChI=1/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22)
3.InChIKey: XVROSBHWACAQRL-UHFFFAOYAY