CAS No.: 196597-76-9 — 3-(6,7-dibromo-2,3-dihydrobenzofuran-5-yl)propanoic Acid (3-(6,7-Dibromo-2,3-dihydrobenzofuran-5-yl)propanoic Acid)

1. Primary Information

English name:	3-(6,7-dibromo-2,3-dihydrobenzofuran-5-yl)propanoic Acid
CAS No.:	196597-76-9
Molecular formula:	C₁₁H₁₀BR₂O₃
Molecular weight:	350.00 g/mol
SMILES:	C1COC2=C(C(=C(C=C21)CCC(=O)O)Br)Br
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	560	RT	in stock	-
Kehua Intelligence	1g	98%	1560	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 0 0 0 0 0 0999 V2000 2.5735 2.8533 -0.3828 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 2.7511 0.2933 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -0.0612 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -0.5511 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -0.3265 0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -1.1839 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -2.2672 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 0.0412 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -0.0713 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -1.4315 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -1.2618 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.1786 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 1.2293 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.1660 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -0.3205 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -0.3874 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -3.0223 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.7415 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -1.4303 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -1.8147 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -2.2269 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -1.0614 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.6440 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 0.5316 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.2375 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -0.6057 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

4.2 InChI

InChI=1S/C11H10Br2O3/c12-9-6(1-2-8(14)15)5-7-3-4-16-11(7)10(9)13/h5H,1-4H2,(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)