CAS No.: 196597-67-8 — Ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-YL)propanoate (Ethyl 3-(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate)

1. Primary Information

English name:	Ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-YL)propanoate
CAS No.:	196597-67-8
Molecular formula:	C₁₃H₁₅BRO₃
Molecular weight:	299.16 g/mol
SMILES:	CCOC(=O)CCC1=CC2=C(C(=C1)Br)OCC2
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	1440	RT	in stock	-
Kehua Intelligence	1g	98%	4640	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 33 0 0 0 0 0 0 0999 V2000 3.2462 2.9983 -0.5208 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 0.0092 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 -0.1168 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 0.0954 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -1.0541 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.1664 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 0.1519 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 0.1199 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -1.3684 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -1.0914 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 0.1198 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 1.3601 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 1.3377 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 0.0152 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 0.0060 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 -0.1396 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 -0.2768 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -2.9185 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -2.6394 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -1.3766 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -1.7759 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.0390 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 1.0292 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -0.7089 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 2.2685 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 0.8658 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.9098 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 -0.9856 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 0.7912 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4628 -0.2974 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1676 0.5533 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 -1.1951 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate

4.2 InChI

InChI=1S/C13H15BrO3/c1-2-16-12(15)4-3-9-7-10-5-6-17-13(10)11(14)8-9/h7-8H,2-6H2,1H3

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)