4-(4-Pentylphenyl)benzoic acid supplier

Name
4-(4-n-Pentylphenyl)benzoic acid
EINECS
CAS No. 59662-47-4
Article Data9
CAS DataBase
Density 1.075g/cm³
Solubility
Melting Point 268 °C (polymorph)(Solv: methanol (67-56-1))
Formula C₁₈H₂₀O₂
Boiling Point 425.6 °C at 760 mmHg
Molecular Weight 268.356
Flash Point 199 °C
Transport Information
Appearance
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 4-Pentyl-4'-biphenylcarboxylicacid;4'-Carboxy-4-pentylbiphenyl;4'-Pentyl-4-biphenylcarboxylic acid;4'-n-Pentylbiphenyl-4-carboxylic acid;
PSA 37.30000
LogP 4.78450

4-(4-Pentylphenyl)benzoic acid Specification

The 4-(4-Pentylphenyl)benzoic acid, with CAS registry number 59662-47-4, belongs to the following product category: Biphenyl & Diphenyl ether. It has the systematic name of 4'-pentylbiphenyl-4-carboxylic acid. Besides this, it is also called 4-Pentyl-4'-biphenylcarboxylic acid. And the chemical formula of this chemical is C₁₈H₂₀O₂.

Physical properties of 4-(4-Pentylphenyl)benzoic acid: (1)ACD/LogP: 6.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 1957.42; (6)ACD/BCF (pH 7.4): 52.79; (7)ACD/KOC (pH 5.5): 3390.17; (8)ACD/KOC (pH 7.4): 91.43; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 81.22 cm³; (15)Molar Volume: 249.5 cm³; (16)Polarizability: 32.19×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.075 g/cm³; (19)Flash Point: 199 °C; (20)Enthalpy of Vaporization: 71.71 kJ/mol; (21)Boiling Point: 425.6 °C at 760 mmHg; (22)Vapour Pressure: 5.3E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 4'-pentyl-biphenyl-4-carbonitrile. This reaction will need reagent NaOH and solvent ethane-1,2-diol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccc(c1ccc(cc1)CCCCC)cc2
(2)InChI: InChI=1/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)
(3)InChIKey: VRGQQLFRUKMDSW-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)
(5)Std. InChIKey: VRGQQLFRUKMDSW-UHFFFAOYSA-N

Product Name

4-(4-n-Pentylphenyl)benzoic acid

4-(4-Pentylphenyl)benzoic acid Specification

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