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352431-31-3

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Basic Information
CAS No.: 352431-31-3
Name: 1-PHENYLPENTADECANE-D36
Molecular Structure:
Molecular Structure of 352431-31-3 (1-PHENYLPENTADECANE-D36)
Formula: C21D36
Molecular Weight: 324.73
Synonyms: benzene-1,2,3,4,5-d5, 6-(pentadecyl-d31)-;
Density: 0.964 g/cm3
Boiling Point: 372.837 °C at 760 mmHg
Flash Point: 167.389 °C
PSA: 0.00000
LogP: 7.32030
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Specification

The Benzene-d5,pentadecyl-d31- (9CI), with the CAS registry number 352431-31-3, has the systematic name of (2H31)Pentadecyl(2H5)benzene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C21D36. 

The characteristics of Benzene-d5,pentadecyl-d31- (9CI) are as followings: (1)ACD/LogP: 9.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.853; (4)ACD/LogD (pH 7.4): 9.853; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5455182; (8)ACD/KOC (pH 7.4): 5455182; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 96.029 cm3; (15)Molar Volume: 336.838 cm3; (16)Polarizability: 38.069×10-24cm3; (17)Surface Tension: 31.989 dyne/cm; (18)Density: 0.964 g/cm3; (19)Flash Point: 167.389 °C; (20)Enthalpy of Vaporization: 59.569 kJ/mol; (21)Boiling Point: 372.837 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1[2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[2H])[2H]
(2)InChI: InChI=1/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D,15D2,16D,17D,18D2,19D,20D
(3)InChIKey: JIRNEODMTPGRGV-VJJJTHCREK