CAS No.: 90717-03-6 — Quinmerac (氯甲喹啉酸)

1. Primary Information

English name:	Quinmerac
CAS No.:	90717-03-6
Molecular formula:	C₁₁H₈ClNO₂
Molecular weight:	221.64 g/mol
SMILES:	CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1
Structural class:
Other identifiers:	7-chloro-3-methyl-quinoline-8-carboxylic acid Quinmerac

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10ml	10.0ug/ml	568	RT	in stock	-
Kehua Intelligence	1g	98%	84	RT	in stock	-
Kehua Intelligence	5g	98%	256	RT	in stock	-
Kehua Intelligence	10g	98%	424	RT	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 3.6060 1.1338 -0.0486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -2.1792 -1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -1.7365 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.3580 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 1.0499 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.1737 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -0.1317 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 1.0082 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -0.2105 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 2.2678 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 1.0789 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 2.2804 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.3546 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -0.2813 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.3934 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 1.9326 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 3.2140 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 3.2329 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -2.3413 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -1.2036 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.5538 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -0.2486 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -3.0265 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7-chloro-3-methylquinoline-8-carboxylic acid

4.2 InChI

InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)

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)