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84344-05-8

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Basic Information
CAS No.: 84344-05-8
Name: 2-CHLOROTOLUENE-D7
Article Data: 1
Molecular Structure:
Molecular Structure of 84344-05-8 (2-CHLOROTOLUENE-D7)
Formula: C7ClD7
Molecular Weight: 133.53
Synonyms: 2-Chlorotoluene-D7;
Density: 1.136 g/cm3
Boiling Point: 156.189 °C at 760 mmHg
Flash Point: 47.222 °C
PSA: 0.00000
LogP: 2.64840
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Specification

The systematic name of 2-Chlorotoluene-D7 is 1-Chloro-2-(2H3)methyl(2H4)benzene. With the CAS registry number 84344-05-8, it is also named as Benzene-1,2,3,4-d4,5-chloro-6-(methyl-d3)- (9CI). In addition, its molecular formula is C7ClD7 and its molecular weight is 133.63. 

The other characteristics of 2-Chlorotoluene-D7 can be summarized as: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.358; (4)ACD/LogD (pH 7.4): 3.358; (5)ACD/BCF (pH 5.5): 210.064; (6)ACD/BCF (pH 7.4): 210.064; (7)ACD/KOC (pH 5.5): 1599.361; (8)ACD/KOC (pH 7.4): 1599.361; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0 ; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 35.973 cm3; (14)Molar Volume: 117.659 cm3; (15)Polarizability: 14.261×10-24cm3; (16)Surface Tension: 32.435 dyne/cm; (17)Density: 1.136 g/cm3; (18)Flash Point: 47.222 °C; (19)Enthalpy of Vaporization: 37.673 kJ/mol; (20)Boiling Point: 156.189 °C at 760 mmHg; (21)Vapour Pressure: 3.77 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[2H]c1c(c(c(c(c1[2H])C([2H])([2H])[2H])Cl)[2H])[2H]
(2)InChI:InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3/i1D3,2D,3D,4D,5D
(3)InChIKey:IBSQPLPBRSHTTG-AAYPNNLAEY
(4)Std. InChI:InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3/i1D3,2D,3D,4D,5D
(5)Std. InChIKey:IBSQPLPBRSHTTG-AAYPNNLASA-N