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| CAS No.: | 88038-94-2 |
|---|---|
| Name: | 4-(4-N-PROPYLPHENYL)BENZOIC ACID |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C16H16O2 |
| Molecular Weight: | 240.302 |
| Synonyms: | 4-(4-Propylphenyl)benzoicacid; |
| Density: | 1.11 g/cm3 |
| Melting Point: | 222-226 °C |
| Boiling Point: | 401.516 °C at 760 mmHg |
| Flash Point: | 186.692 °C |
| Appearance: | Pale yellow solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-22 |
| PSA: | 37.30000 |
| LogP: | 4.00430 |
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Specification
The 4'-Propylbiphenyl-4-carboxylic acid, with the CAS registry number 88038-94-2, is also known as 4'-Propyl-4-biphenylcarboxylic acid. It belongs to the product categories of Biphenyl Derivatives; Biphenyl & Diphenyl Ether; Biphenyls (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. This chemical's molecular formula is C16H16O2 and molecular weight is 240.30. What's more, its IUPAC name is called 4-(4-Propylphenyl)benzoic acid. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 4'-Propylbiphenyl-4-carboxylic acid are: (1)ACD/LogP: 4.803; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 133.07; (6)ACD/BCF (pH 7.4): 3.60; (7)ACD/KOC (pH 5.5): 493.86; (8)ACD/KOC (pH 7.4): 13.36; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 71.957 cm3; (15)Molar Volume: 216.572 cm3; (16)Polarizability: 28.526×10-24cm3; (17)Surface Tension: 44.430 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 186.692 °C; (20)Enthalpy of Vaporization: 68.813 kJ/mol; (21)Boiling Point: 401.516 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 4'-Propylbiphenyl-4-carboxylic acid: this chemical can be prepared by 4'-propyl(1,1'-biphenyl)-4-carbonitrile. This reaction needs reagent KOH and solvent bis-(2-hydroxy-ethyl) ether at temperature of 100 °C. The reaction time is 12 hours. The yield is 69 %.
Uses of 4'-Propylbiphenyl-4-carboxylic acid: it is used to produce other chemicals. For example, it can react with 4-nitro-4-(3-hydroxypropyl)-1,7-dihydroxyheptane to get C58H63NO8. The reaction occurs with reagent DCC. The yield is 90 %.
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When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. The gas can not be breathed. Therefore, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccc(c1ccc(cc1)CCC)cc2
(2) InChI: InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
(3) InChIKey: HCPBURTZSXRGBN-UHFFFAOYSA-N