Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI)

Details:

1. Introduction of Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI)

The Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI), with the CAS registry number 73240-13-8, is also known as 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. Its EINECS number is 277-325-1. This chemical's molecular formula is C18H18O6 and molecular weight is 330.33. What's more, its systematic name is 3-(2-hydroxybenzoyl)oxybutyl 2-hydroxybenzoate.
2.Basic Information of Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI)

 

Specification

Characters	White to off white crystalline powder
Specific optical rotation	- 26 º ~ - 32 º
Acidity(pH)	pH :2.2 ~ 2.8
Appearance of solution	Clear and colourless
Solubility	In the 40 times more ethanol,at room temperature 25°C dissolves; dissolved after 10 min,clarified,and no crystallizaton.
Moisture	≤ 12.0 %
Related Substances	The peak area of a single impurity is not more than 1.0%; The peak area of impurity is not more than 3.0%.
Residue on ignition	≤ 0.1 %
Solvent residue (ethanol)	≤ 0.5 %
Heavy metals	≤ 10 ppm
Assay	90.0 ~ 103.0 %

1) Properties

Physical properties of Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI) are: (1)ACD/LogP: 5.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.12; (4)ACD/LogD (pH 7.4): 4.95; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 93.06 Å2; (9)Index of Refraction: 1.593; (10)Molar Refractivity: 86.99 cm3; (11)Molar Volume: 256.3 cm3; (12)Polarizability: 34.48×10-24 cm3; (13)Surface Tension: 55.2 dyne/cm; (14)Density: 1.288 g/cm3; (15)Flash Point: 167.3 °C; (16)Enthalpy of Vaporization: 76.19 kJ/mol; (17)Boiling Point: 471.2 °C at 760 mmHg; (18)Vapour Pressure: 1.68E-09 mmHg at 25°C.

2) Descriptors of Structure
(1)Canonical SMILES: O=C(OC(C)CCOC(=O)c1ccccc1O)c2ccccc2O
(2)InChI: InChI=1/C18H18O6/c1-12(24-18(22)14-7-3-5-9-16(14)20)10-11-23-17(21)13-6-2-4-8-15(13)19/h2-9,12,19-20H,10-11H2,1H3
(3)InChIKey: OMFBXHAUAOPTIE-UHFFFAOYAJ