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61396-68-7

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Basic Information
CAS No.: 61396-68-7
Name: 3-(2-chloro-5-methylphenoxy)propane-1,2-diol
Article Data: 1
Molecular Structure:
Molecular Structure of 61396-68-7 (3-(2-chloro-5-methylphenoxy)propane-1,2-diol)
Formula: C10H13ClO3
Molecular Weight: 216.664
Synonyms: Bupranololglycol;3-(2-Chloro-5-methylphenoxy)propane-1,2-diol;
Density: 1.273 g/cm3
Boiling Point: 386.3 °C at 760 mmHg
Flash Point: 187.4 °C
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Specification

The 1,2-Propanediol,3-(2-chloro-5-methylphenoxy)-, with the CAS registry number 61396-68-7, is also known as Bupranololglycol. This chemical's molecular formula is C10H13ClO3 and molecular weight is 216.66. What's more, its systematic name is 3-(2-Chloro-5-methylphenoxy)propane-1,2-diol. 

Physical properties of 1,2-Propanediol,3-(2-chloro-5-methylphenoxy)- are: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.68; (6)ACD/BCF (pH 7.4): 12.68; (7)ACD/KOC (pH 5.5): 214.4; (8)ACD/KOC (pH 7.4): 214.4; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 54.94 cm3; (15)Molar Volume: 170 cm3; (16)Polarizability: 21.78×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.273 g/cm3; (19)Flash Point: 187.4 °C; (20)Enthalpy of Vaporization: 67 kJ/mol; (21)Boiling Point: 386.3 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1OCC(O)CO)C
(2)InChI: InChI=1S/C10H13ClO3/c1-7-2-3-9(11)10(4-7)14-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3
(3)InChIKey: VVZNNTFTABNMSX-UHFFFAOYSA-N