CAS No.: 1131587-97-7 — Methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate (Methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate)

1. Primary Information

English name:	Methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate
CAS No.:	1131587-97-7
Molecular formula:	C₁₀H₈BRF₃O₃
Molecular weight:	313.07 g/mol
SMILES:	COC1=CC(=C(C=C1C(=O)OC)Br)C(F)(F)F
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	97%	136	RT	in stock	-
Kehua Intelligence	250mg	97%	288	RT	in stock	-
Kehua Intelligence	1g	97%	1000	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 1.9621 -2.8184 0.0934 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.4900 -0.0061 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -0.3366 1.1633 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -0.4253 -1.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 2.2342 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -1.3942 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 0.5205 -0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 0.0331 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.1589 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 1.0932 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 1.1892 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -1.2191 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -1.3151 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.1848 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -0.2808 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 2.8281 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 -1.6246 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 2.1736 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -2.2983 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 3.6981 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 3.1622 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 2.1252 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -2.5416 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -1.7550 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -0.7940 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate

4.2 InChI

InChI=1S/C10H8BrF3O3/c1-16-8-4-6(10(12,13)14)7(11)3-5(8)9(15)17-2/h3-4H,1-2H3

4.3 InChIKey

XVIIEWCHQVKVDM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C(C=C1C(=O)OC)Br)C(F)(F)F

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)