CAS No.: 2747-04-8 — 4-Bromomethyl-7-acetoxycoumarin (7-乙酰氧基-4-溴甲基香豆素)

1. Primary Information

English name:	4-Bromomethyl-7-acetoxycoumarin
CAS No.:	2747-04-8
Molecular formula:	C₁₂H₉BRO₄
Molecular weight:	297.10 g/mol
SMILES:	CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CBr
Structural class:
Other identifiers:	4-BMAC 4-bromomethyl-7-acetoxycoumarin BrMAC-4,7

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	200mg	HPLC≥98%	400	2-8℃	in stock	-
Kehua Intelligence	1g	>98%(HPLC)(T)	800	2-8℃	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 -3.0516 2.8388 -1.3520 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.8975 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -0.1625 0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -2.7445 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 0.2180 -1.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 0.4945 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 0.6527 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -0.7795 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 1.5539 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -1.0173 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 0.0476 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 -0.4282 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 1.3311 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 2.0096 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -1.7786 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -0.0450 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.2931 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 2.5747 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.0221 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 2.1689 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 -0.3466 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 1.9364 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 2.6742 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -1.3070 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 -0.1929 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 0.4437 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[4-(bromomethyl)-2-oxochromen-7-yl] acetate

4.2 InChI

InChI=1S/C12H9BrO4/c1-7(14)16-9-2-3-10-8(6-13)4-12(15)17-11(10)5-9/h2-5H,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)