CAS No.: 28657-75-2 — 1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone (6'-氨基-3',4'-(亚甲基二氧代)苯乙酮)

1. Primary Information

English name:	1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone
CAS No.:	28657-75-2
Molecular formula:	C₉H₉NO₃
Molecular weight:	179.17 g/mol
SMILES:	CC(=O)C1=CC2=C(C=C1N)OCO2
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	240	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 2.3491 1.5230 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -0.8076 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -0.1557 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -2.1985 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.7168 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -0.6142 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 0.1527 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.2070 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 1.1332 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -1.6019 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.5507 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 0.5750 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 1.9334 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 2.1894 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -2.6467 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 0.6405 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 0.7719 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.1725 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -1.9468 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 2.6906 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.2036 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 1.8802 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(6-amino-1,3-benzodioxol-5-yl)ethanone

4.2 InChI

InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3

4.3 InChIKey

DWTHYSZSRJOMSC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)C1=CC2=C(C=C1N)OCO2

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)