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84344-06-9

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Basic Information
CAS No.: 84344-06-9
Name: 4-CHLOROTOLUENE-D7
Molecular Structure:
Molecular Structure of 84344-06-9 (4-CHLOROTOLUENE-D7)
Formula: C7ClD7
Molecular Weight: 133.53
Synonyms: 4-Chlorotoluene-d7;
Density: 1.136 g/cm3
Boiling Point: 158.495 °C at 760 mmHg
Flash Point: 46.215 °C
PSA: 0.00000
LogP: 2.64840
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    4-CHLOROTOLUENE-D7

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Specification

The Benzene-1, 2, 4, 5-d4, 3-chloro-6-(methyl-d3)- (9CI), with the CAS registry number 84344-06-9, is also known as 4-Chlorotoluene-d7. This chemical's molecular formula is C7ClD7 and molecular weight is 133.6266. What's more, its systematic name is 1-Chloro-4-(2H3)methyl(2H4)benzene.

Physical properties about Benzene-1, 2, 4, 5-d4, 3-chloro-6-(methyl-d3)- (9CI) are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.303; (4)ACD/LogD (pH 7.4): 3.303; (5)ACD/BCF (pH 5.5): 190.651; (6)ACD/BCF (pH 7.4): 190.651; (7)ACD/KOC (pH 5.5): 1492.116; (8)ACD/KOC (pH 7.4): 1492.116; (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: 1.524; (14)Molar Refractivity: 35.973 cm3; (15)Molar Volume: 117.659 cm3; (16)Polarizability: 14.261×10-24 cm3; (17)Surface Tension: 32.435 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 46.215 °C; (20)Enthalpy of Vaporization: 37.889 kJ/mol; (21)Boiling Point: 158.495 °C at 760 mmHg; (22)Vapour Pressure: 3.392 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c(c(c1C([2H])([2H])[2H])[2H])[2H])Cl)[2H]
(2) InChI: InChI=1/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3/i1D3,2D,3D,4D,5D
(3) InChIKey: NPDACUSDTOMAMK-AAYPNNLAEM