CAS No.: 162401-62-9 — 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid (3-环丙甲氧基-4-二氟甲氧基苯甲酸)

1. Primary Information

English name:	3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
CAS No.:	162401-62-9
Molecular formula:	C₁₂H₁₂F₂O₄
Molecular weight:	258.22 g/mol
SMILES:	C1CC1COC2=C(C=CC(=C2)C(=O)O)OC(F)F
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	120	RT	in stock	-
Kehua Intelligence	1g	98%	60	RT	in stock	-
Kehua Intelligence	5g	98%	252	RT	in stock	-
Kehua Intelligence	25g	98%	1080	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 0 0 0 0 0 0999 V2000 2.6820 3.1061 0.9051 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 3.5041 -0.9204 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.1546 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 1.4697 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 0.1500 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 -1.8850 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -2.6498 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -1.6533 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -2.9521 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -2.3515 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -0.3915 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 0.9258 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.9372 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -0.1660 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 1.6971 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 1.1513 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -0.7346 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 2.8716 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -3.1704 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.5253 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -0.7519 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -2.9183 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -3.6971 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -3.1761 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -2.2537 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -1.9618 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 2.7166 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 1.7846 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 3.2958 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 -0.2429 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

4.2 InChI

InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)

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)