CAS No.: 149506-35-4 — Dimethyl 2-(4-bromophenyl)malonate (2-(4-BROMOPHENYL)-PROPANEDIOIC ACID, 1,3-MDIETHYL ESTER)

1. Primary Information

English name:	Dimethyl 2-(4-bromophenyl)malonate
CAS No.:	149506-35-4
Molecular formula:	C₁₁H₁₁BRO₄
Molecular weight:	287.11 g/mol
SMILES:	COC(=O)C(C1=CC=C(C=C1)Br)C(=O)OC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	336	RT	in stock	-
Kehua Intelligence	1g	98%	600	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 5.1563 0.3853 -0.4108 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 1.1948 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -2.3237 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 2.1990 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -1.3725 -0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 0.0367 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 0.1216 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -0.3807 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 0.7024 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 1.2741 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -1.2747 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.3021 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 0.7808 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 0.2785 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 2.3062 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 -3.6255 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.0378 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -0.8232 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 1.0994 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -0.6949 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 1.2369 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 2.1184 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 2.4043 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 3.2251 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -4.3655 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -3.7412 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -3.7890 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 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 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

dimethyl 2-(4-bromophenyl)propanedioate

4.2 InChI

InChI=1S/C11H11BrO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3

4.3 InChIKey

UODIEONWLZBSEK-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C(C1=CC=C(C=C1)Br)C(=O)OC

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)