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26204-18-2

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Basic Information
CAS No.: 26204-18-2
Name: P-XYLENE-A,A,A-D3
Article Data: 5
Molecular Structure:
Molecular Structure of 26204-18-2 (P-XYLENE-A,A,A-D3)
Formula: C8H7D3
Molecular Weight: 109.144
Synonyms: p-Xylene-a, a, a-d3;
Density: 0.895 g/cm3
Boiling Point: 139.61 °C at 760 mmHg
Flash Point: 27.222 °C
PSA: 0.00000
LogP: 2.30340
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Specification

The Benzene, 1-methyl-4-(methyl-d3)-, with the CAS registry number 26204-18-2, is also known as p-Xylene-a, a, a-d3. This chemical's molecular formula is C8H7D3 and molecular weight is 109.1835. What's more, its systematic name is 1-Methyl-4-(2H3)methylbenzene.

Physical properties about Benzene, 1-methyl-4-(methyl-d3)- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 143; (6)ACD/BCF (pH 7.4): 143; (7)ACD/KOC (pH 5.5): 1214; (8)ACD/KOC (pH 7.4): 1214; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 35.903 cm3; (15)Molar Volume: 121.984 cm3; (16)Polarizability: 14.233×10-24 cm3; (17)Surface Tension: 28.791 dyne/cm; (18)Density: 0.895 g/cm3; (19)Flash Point: 27.222 °C; (20)Enthalpy of Vaporization: 35.67 kJ/mol; (21)Boiling Point: 139.61 °C at 760 mmHg; (22)Vapour Pressure: 7.943 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])c1ccc(cc1)C
(2) InChI: InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3
(3) InChIKey: URLKBWYHVLBVBO-FIBGUPNXEB