CAS No.: 1255507-88-0 — trideuteriomethyl N-(1H-benzimidazol-2-yl)carbamate (多菌灵-D3 )

1. Primary Information

English name:	trideuteriomethyl N-(1H-benzimidazol-2-yl)carbamate
CAS No.:	1255507-88-0
Molecular formula:	C₉H₉N₃O₂
Molecular weight:	194.20 g/mol
SMILES:	COC(=O)NC1=NC2=CC=CC=C2N1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	100ug/ml	2400	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 24 0 0 0 0 0 0 0999 V2000 4.0423 -0.5193 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 1.3474 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 0.6750 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -1.5008 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -0.8092 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.7814 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -0.5971 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -1.2268 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 1.0951 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -0.2711 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 0.1278 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 0.3179 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 1.5309 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 2.6158 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -2.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5779 1.8146 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -0.5988 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 -1.7878 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -0.3270 -0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0 5.2238 0.9391 0.8998 H 1 0 0 0 0 0 0 0 0 0 0 0 5.2230 0.9391 -0.9011 H 1 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M ISO 3 21 2 22 2 23 2

4. International Nomenclature & Identifiers

4.1 IUPAC Name

trideuteriomethyl N-(1H-benzimidazol-2-yl)carbamate

4.2 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)/i1D3

4.3 InChIKey

TWFZGCMQGLPBSX-FIBGUPNXSA-N

4.4 Canonical SMILES

COC(=O)NC1=NC2=CC=CC=C2N1

4.5 Isomeric SMILES

[2H]C([2H])([2H])OC(=O)NC1=NC2=CC=CC=C2N1

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)