CAS No.: 97744-89-3 — 4-Isocyanatomethyl-6,7-methylenedioxycoumarin (6,7-亚甲二氧基-4-异氰酸甲基香豆素)

1. Primary Information

English name:	4-Isocyanatomethyl-6,7-methylenedioxycoumarin
CAS No.:	97744-89-3
Molecular formula:	C₁₂H₇NO₅
Molecular weight:	245.19 g/mol
SMILES:	C1OC2=C(O1)C=C3C(=C2)C(=CC(=O)O3)CN=C=O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	1600	2-8℃	in stock	-
Kehua Intelligence	100mg	>98%(N)	2785	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 27 0 0 0 0 0 0 0999 V2000 2.6149 -2.2847 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -0.3696 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 2.6361 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 4.0081 0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -3.3309 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -1.4657 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 0.2389 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 1.3377 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 -1.1342 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 0.4753 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 -0.0420 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.0281 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.2190 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.6737 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 1.7219 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -1.7923 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 2.8824 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -2.3982 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -1.9219 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 2.0800 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -1.2765 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.2913 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 1.9293 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -2.3045 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -2.0298 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

8-(isocyanatomethyl)-[1,3]dioxolo[4,5-g]chromen-6-one

4.2 InChI

InChI=1S/C12H7NO5/c14-5-13-4-7-1-12(15)18-9-3-11-10(2-8(7)9)16-6-17-11/h1-3H,4,6H2

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)