BENZALDEHYDE-D6

This chemical is called Benzaldehyde-2,3,4,5,6-d₅, and its CAS registry number is 112.16. With the molecular formula of C₇HD₅O, its molecular weight is 112.16. Additionally, its product categories are Alphabetical Listings; B; Stable Isotopes.

Other characteristics of the Benzaldehyde-2,3,4,5,6-d₅ can be summarised as followings: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.38; (6)ACD/BCF (pH 7.4): 10.38; (7)ACD/KOC (pH 5.5): 185.84; (8)ACD/KOC (pH 7.4): 185.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 33 cm³; (15)Molar Volume: 101 cm³; (16)Polarizability: 13.08×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.099 g/cm³; (19)Flash Point: 62.8 °C; (20)Enthalpy of Vaporization: 41.5 kJ/mol; (21)Boiling Point: 178.7 °C at 760 mmHg; (22)Vapour Pressure: 0.974 mmHg at 25°C.  

Production method of this chemical: The Benzaldehyde-2,3,4,5,6-d₅ could be obtained by the reactants of N,N-dimethyl-formamide and hexadeuterio-benzene. This reaction needs the reagent of BuLi, t-BuOK.

Uses of this chemical: The Benzaldehyde-2,3,4,5,6-d₅ could react with nitroacetic acid methyl ester, and obtain the trans-3,5-bis-(methoxycarbonyl)-4-pentadeuteriophenyl-2-isoxazoline-2-oxide. This reaction needs the solvent of N,N-dimethyl-acetamide. The yield is 56 %. In addition, this reaction should be taken for 16 hours at the ambient temperature.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful and irritating to eyes, respiratory system and skin. It may cause sensitization by inhalation and skin contacting. There is limited evidence of a carcinogenic effect. Please avoid contacting with skin and wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C=O
2.InChI: InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D
3.InChIKey: HUMNYLRZRPPJDN-RALIUCGREB