CAS No.: 104-01-8 — 4-Methoxyphenylacetic acid (4-甲氧基苯乙酸)

1. Primary Information

English name:	4-Methoxyphenylacetic acid
CAS No.:	104-01-8
Molecular formula:	C₉H₁₀O₃
Molecular weight:	166.17 g/mol
SMILES:	COC1=CC=C(C=C1)CC(=O)O
Structural class:
Other identifiers:	3-methoxyphenylacetic acid 3-methoxyphenylacetic acid, potassium salt p-methoxyphenylacetic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	80	RT	in stock	-
Kehua Intelligence	25g	BR，98%	36	RT	in stock	-
Kehua Intelligence	100g	BR，98%	112	RT	in stock	-
Kehua Intelligence	500g	BR，98%	512	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 22 0 0 0 0 0 0 0999 V2000 3.4106 -0.2934 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.1704 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 0.4502 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -0.1796 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 -0.1391 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -1.3750 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 0.9778 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.2556 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.4130 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 0.9399 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.1914 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 0.9259 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 0.6093 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.1098 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.2832 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 1.9154 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -2.3469 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 1.8749 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.2793 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 1.6896 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.7126 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 0.3849 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(4-methoxyphenyl)acetic acid

4.2 InChI

InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

4.3 InChIKey

NRPFNQUDKRYCNX-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)CC(=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)