CAS No.: 15310-01-7 — Benodanil (2-Iodo-N-Phenylbenzamide)

1. Primary Information

English name:	Benodanil
CAS No.:	15310-01-7
Molecular formula:	C₁₃H₁₀INO
Molecular weight:	323.13 g/mol
SMILES:	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
Structural class:
Other identifiers:	BAS 3170 benodanil

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol(anhydrous)	208	2-8℃	in stock	-
Kehua Intelligence	50mg	99%	400	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 0 0 0 0 0 0999 V2000 -1.7675 2.8415 -0.3972 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.2773 1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.2191 -0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -0.1607 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -0.1632 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -0.0053 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.9017 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 -1.4352 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 0.1364 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -0.4102 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 0.6891 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -1.6475 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 0.1912 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -0.3556 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -0.5854 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -0.0549 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -0.4485 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -2.2726 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 0.3390 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.6451 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 1.5006 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -2.6398 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.4253 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 -0.5471 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -0.7510 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.0123 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-iodo-N-phenylbenzamide

4.2 InChI

InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

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)