CAS No.123704-47-2,5-Pentylpyrimidine-2-Yl-P-BenzoicAcid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	123704-47-2
Name:	5-Pentylpyrimidine-2-Yl-P-BenzoicAcid
Article Data:	1

Formula:	C₁₆H₁₈N₂O₂
Molecular Weight:	270.331
Synonyms:	4-(5-pentylpyrimidin-2-yl)benzoic acid;benzoic acid, 4-(5-pentyl-2-pyrimidinyl)-;5-Pentylpyrimidine-2-yl-4-benzoic acid;
Density:	1.145 g/cm³
Boiling Point:	370.3 °C at 760 mmHg
Flash Point:	177.7 °C
PSA:	63.08000
LogP:	3.57450

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Specification

The Benzoic acid,4-(5-pentyl-2-pyrimidinyl)-, with the CAS registry number 123704-47-2, has the systematic name of 4-(5-pentylpyrimidin-2-yl)benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₆H₁₈N₂O₂.

The characteristics of Benzoic acid,4-(5-pentyl-2-pyrimidinyl)- are as followings: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 42.67; (6)ACD/BCF (pH 7.4): 3.17; (7)ACD/KOC (pH 5.5): 143.13; (8)ACD/KOC (pH 7.4): 10.63; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.08 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 77.4 cm³; (15)Molar Volume: 236 cm³; (16)Polarizability: 30.68×10^-24cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.145 g/cm³; (19)Flash Point: 177.7 °C; (20)Enthalpy of Vaporization: 65.11 kJ/mol; (21)Boiling Point: 370.3 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)c1ccc(cc1)c2ncc(cn2)CCCCC
(2)InChI: InChI=1/C16H18N2O2/c1-2-3-4-5-12-10-17-15(18-11-12)13-6-8-14(9-7-13)16(19)20/h6-11H,2-5H2,1H3,(H,19,20)
(3)InChIKey: KKBKNYAHAWZKLN-UHFFFAOYAR