CAS No.: 1807224-98-1 — 1-Bromo-5-methoxy-4-methyl-2-nitrobenzene (2-溴-4-甲氧基-5-甲基硝基苯)

1. Primary Information

English name:	1-Bromo-5-methoxy-4-methyl-2-nitrobenzene
CAS No.:	1807224-98-1
Molecular formula:	C₈H₈BRNO₃
Molecular weight:	246.06 g/mol
SMILES:	CC1=CC(=C(C=C1OC)Br)[N+](=O)[O-]
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	98%	424	RT	in stock	-
Kehua Intelligence	5g	98%	1600	RT	in stock	-
Kehua Intelligence	25g	98%	5520	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 21 0 0 0 0 0 0 0999 V2000 1.7963 2.5886 -0.0935 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 0.5176 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -0.6870 -0.9111 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9867 -0.5696 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -0.5053 0.1276 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.0432 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 0.2653 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.2837 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -0.2158 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.3332 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 1.0928 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -2.1982 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 0.7053 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -2.3046 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 2.3489 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -2.3219 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -2.0569 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -3.1324 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 0.8458 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 1.5990 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -0.1690 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 3 -1 5 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-bromo-5-methoxy-4-methyl-2-nitrobenzene

4.2 InChI

InChI=1S/C8H8BrNO3/c1-5-3-7(10(11)12)6(9)4-8(5)13-2/h3-4H,1-2H3

4.3 InChIKey

GXBSOAPODNIVDI-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=C(C=C1OC)Br)[N+](=O)[O-]

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)