CAS No.: 88404-25-5 — 4-Bromomethyl-6,7-dimethoxycoumarin (4-溴甲基-6,7-二甲氧基香豆素)

1. Primary Information

English name:	4-Bromomethyl-6,7-dimethoxycoumarin
CAS No.:	88404-25-5
Molecular formula:	C₁₂H₁₁BRO₄
Molecular weight:	299.12 g/mol
SMILES:	COC1=C(C=C2C(=C1)C(=CC(=O)O2)CBr)OC
Structural class:
Other identifiers:	4-(bromomethyl)-6,7-dimethoxy-2-oxo-2H-benzopyran 4-BDMC 4-bromomethyl-6,7-dimethoxycoumarin BrDMC-4,6,7

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	960	2-8℃	in stock	-
Kehua Intelligence	25mg	>98%(HPLC)	120	2-8℃	in stock	-
Kehua Intelligence	100mg	>98%(HPLC)	320	2-8℃	in stock	-
Kehua Intelligence	1g	>98%(HPLC)	1960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 -2.3884 3.2748 -0.8195 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.8763 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 1.4074 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -1.2592 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 -2.1938 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 0.3309 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -1.0049 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 0.8186 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 1.1320 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.6010 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -1.5488 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -0.7372 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -0.0325 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.2499 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -1.4444 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 2.1095 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -1.8271 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 2.1816 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -2.5932 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 0.2951 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 2.6978 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 2.3683 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 2.7028 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 2.7855 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 1.4078 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.6697 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -1.0728 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 -2.1926 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 13 15 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 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-(bromomethyl)-6,7-dimethoxychromen-2-one

4.2 InChI

InChI=1S/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3

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)