CAS No.: 80-77-3 — Chlormezanone (氯美扎酮)

1. Primary Information

English name:	Chlormezanone
CAS No.:	80-77-3
Molecular formula:	C₁₁H₁₂ClNO₃S
Molecular weight:	273.74 g/mol
SMILES:	CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl
Structural class:
Other identifiers:	Chlormethazanone Chlormezanone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	144	2-8℃,避光	in stock	-
Kehua Intelligence	1ml	1000μg/ml in methanol	312	2-8℃,避光	in stock	-
Kehua Intelligence	1ml	100μg/ml in methanol	104	2-8℃,避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 1 0 0 0 0 0999 V2000 5.0821 -0.5194 0.6697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 1.7255 0.0783 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.7217 -0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.0749 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -2.4030 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -0.9384 -0.7511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.2903 -0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8077 1.0981 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -0.2707 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 0.0877 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -1.3038 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -1.8773 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 0.8972 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -0.9089 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 0.7096 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -1.0963 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -0.2872 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 0.5978 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 1.0644 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 1.8091 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -0.5763 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -0.2787 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -2.2408 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.3606 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -2.7340 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 1.6773 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -1.5500 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 1.3475 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -1.8755 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 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 10 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one

4.2 InChI

InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

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)