Benzyl-d7 chloride

The Benzyl-d7 chloride, with the CAS registry number of 59502-05-5, is also known as Perdeuteriobenzyl chloride. Its EINECS registry number is 261-790-2. This chemical's molecular formula is C₇ClD₇ and molecular weight is 133.63. What's more, its IUPAC name is 1-[Chloro(dideuterio)methyl]-2, 3, 4, 5, 6-pentadeuteriobenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant, water.

Physical properties about Benzyl-d7 chloride are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.71; (6)ACD/BCF (pH 7.4): 45.71; (7)ACD/KOC (pH 5.5): 536.87; (8)ACD/KOC (pH 7.4): 536.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 36.01 cm³; (15)Molar Volume: 117.1 cm³; (16)Surface Tension: 33.8 dyne/cm; (17)Density: 1.14 g/cm³; (18)Flash Point: 73.9 °C; (19)Enthalpy of Vaporization: 39.86 kJ/mol; (20)Boiling Point: 179.4 °C at 760 mmHg; (21)Vapour Pressure: 1.28 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce N-(3-Aminopropyl)-N'-heptadeuteriobenzyl-N-methyl-1, 3-propanediamine. This reaction needs solvent Ethanol. Other condition of this reaction is reaction time of 4 days at 20 °C. The yield is about 31.3 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to respiratory system and skin. In addition, this chemical has risk of serious damage to eyes. And it is harmful if swallowed. During using it, wear suitable protective clothing, gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C(Cl)([2H])[2H]
(2) InChI: InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2
(3) InChIKey: KCXMKQUNVWSEMD-XZJKGWKKEA