CAS No.: 31430-15-6 — Flubendazole (氟苯咪唑)

1. Primary Information

English name:	Flubendazole
CAS No.:	31430-15-6
Molecular formula:	C₁₆H₁₂FN₃O₃
Molecular weight:	313.28 g/mol
SMILES:	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
Structural class:
Other identifiers:	carbamic acid, (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)-, methyl ester flubendazole fluoromebendazole methyl(5-(4-fluorobenzoyl)-1H-benzimidazol- 2-yl)carbamate R 17,889

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	5g	98%	64	2-8℃	in stock	-
Kehua Intelligence	25g	98%	185	2-8℃	in stock	-
Kehua Intelligence	100g	98%	627	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 37 0 0 0 0 0 0 0999 V2000 -5.9364 2.9667 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -2.6588 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 1.8392 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -0.4163 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 0.8585 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.9994 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.1236 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.1729 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -1.3218 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -1.4591 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -0.1985 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -2.5798 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -2.6298 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 0.3144 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.5507 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -0.3423 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 0.1898 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 0.1906 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 1.3185 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 1.3194 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 0.7276 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.5980 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 0.7329 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 1.8452 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -3.4950 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 -3.6091 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 2.1252 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 -0.2469 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -0.2453 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 1.7578 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 1.7593 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 1.0472 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 2.5653 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9045 1.0493 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate

4.2 InChI

InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

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)

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)