CAS No.: 98730-04-2 — Benoxacor (解草嗪)

1. Primary Information

English name:	Benoxacor
CAS No.:	98730-04-2
Molecular formula:	C₁₁H₁₁Cl₂NO₂
Molecular weight:	260.11 g/mol
SMILES:	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl
Structural class:
Other identifiers:	4-(dichloroacetyl)-3,4-dihydro-3-methyl-2H-1,4-benzoxazine benoxacor CGA 154281 CGA-154281

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	152	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	416	2-8℃	in stock	-
Kehua Intelligence	50mg	98%	472	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 28 0 1 0 0 0 0 0999 V2000 -4.0396 0.1660 -1.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -1.2904 1.3728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.9281 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.6679 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 0.2060 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 1.6775 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5474 2.3267 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -0.3196 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.0861 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 0.5662 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -0.6032 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -1.6854 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 0.1026 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -2.1481 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -1.2562 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -0.0882 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 2.0180 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 2.0774 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 3.4177 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.8237 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 3.1688 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 1.5985 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 -2.4224 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 0.8003 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -3.2106 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.8465 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 -1.6174 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

4.2 InChI

InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3

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)