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291765-95-2

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Basic Information
CAS No.: 291765-95-2
Name: CARBENDAZIM D4
Article Data: 1
Molecular Structure:
Molecular Structure of 291765-95-2 (CARBENDAZIM D4)
Formula: C9H5D4N3O2
Molecular Weight: 195.21
Synonyms: CARBENDAZIM D4;CARBENDAZIM-D4 (BENZIMIDAZOLE-4,5,6,7-D4);CARBENDAZIM D4 (RING);Carbendazim-D4 (benzamidazole-4,5,6,7-D4);Methyl N-(4,5,6,7-D4-1H-1,3-benzimidazol-2-yl)carbamate;2-(BenziMidazole-d4)carbaMic Acid Methyl Ester;N-1H-(BenziMidazol-d4)-2-yl-carbaMic Acid Methyl Ester;Carbendazim-d4
Density: 1.451 g/cm3
Melting Point: >3000C (dec.)
PSA: 67.01000
LogP: 1.81420
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Specification

The Carbendazim-D4, with cas registry number 291765-95-2, has the systematic name of methyl (4,5,6,7-2H4)-1H-benzimidazol-2-ylcarbamate. Besides this, it is also called carbamic acid, N-1H-benzimidazol-2-yl-4,5,6,7-d4-, methyl ester. And the  chemical formula of this chemical is C9H5D4N3O2.

Physical properties about this chemical are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 28; (8)ACD/KOC (pH 7.4): 151; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.01 Å2; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 52.637 cm3; (15)Molar Volume: 134.541 cm3; (16)Polarizability: 20.867×10-24cm3; (17)Surface Tension: 69.359 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c2c1nc(nc1c([2H])c([2H])c2[2H])NC(=O)OC
(2)InChI: InChI=1/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/i2D,3D,4D,5D
(3)InChIKey: TWFZGCMQGLPBSX-QFFDRWTDEC
(4)Std. InChI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/i2D,3D,4D,5D
(5)Std. InChIKey: TWFZGCMQGLPBSX-QFFDRWTDSA-N