CAS No.: 213400-34-1 — (1s,2s)-2-(3,4-Dichlorobenzoyl)cyclopropanecarboxylic Acid (UPF-648)

1. Primary Information

English name:	(1s,2s)-2-(3,4-Dichlorobenzoyl)cyclopropanecarboxylic Acid
CAS No.:	213400-34-1
Molecular formula:	C₁₁H₈Cl₂O₃
Molecular weight:	259.08 g/mol
SMILES:	C1C(C1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
Structural class:
Other identifiers:	(+-)-dichlorobenzoylcyclopropane carboxylic acid UPF 648

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	2800	-20℃	in stock	-
Kehua Intelligence	10mg	99%	4000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 25 0 1 0 0 0 0 0999 V2000 -2.2931 -2.5659 -0.9227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 -0.9683 0.6887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 2.8636 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -1.5099 0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.2074 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 0.7998 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2773 -0.0524 0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0609 1.1925 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.6290 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -1.3637 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.9832 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -0.3246 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 1.6714 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.9440 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 1.0521 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -0.2556 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 0.4695 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -0.0265 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0995 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 2.0275 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.8634 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 2.6894 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -2.3852 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 1.6030 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid

4.2 InChI

InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1

4.3 InChIKey

ZBRKMOHDGFGXLN-BQBZGAKWSA-N

4.4 Canonical SMILES

C1C(C1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl

4.5 Isomeric SMILES

C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl

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)