CAS No.: 54197-31-8 — (S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid (R(+)-Iaa-94)

1. Primary Information

English name:	(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CAS No.:	54197-31-8
Molecular formula:	C₁₇H₁₈Cl₂O₄
Molecular weight:	357.2 g/mol
SMILES:	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
Structural class:
Other identifiers:	(2-cyclopentyl-6,7-dichloro-2-methyl-1-oxo-5-indanyloxy)acetic acid 2-((2-cyclopentyl-6,7-dichloro-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)oxy)acetic acid IAA 94 IAA-94 indanyloxyacetic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	99%	616	RT	in stock	-
Kehua Intelligence	50mg	99%	2080	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 -0.2071 3.5381 -0.1754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 2.3634 -0.9416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 2.3112 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -0.5794 -0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0524 -1.9161 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 -0.5524 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -0.2981 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -0.1048 1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4551 -1.6134 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -0.4018 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -1.1964 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -1.8139 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -1.0241 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 1.2075 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.0791 2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.4306 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 0.9395 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -0.9454 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 1.8400 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -0.0596 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 1.3236 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -1.3123 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -1.1958 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 0.5340 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -2.4649 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 -1.5741 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 0.5778 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.0452 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -1.7114 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -1.9703 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -2.8753 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 -1.4255 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.2421 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -1.6627 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.1934 3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -1.0528 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 0.6637 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -2.0164 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -2.3675 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -0.9188 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 -1.8578 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 23 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 24 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid

4.2 InChI

InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1

4.3 InChIKey

RNOJGTHBMJBOSP-KRWDZBQOSA-N

4.4 Canonical SMILES

CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

4.5 Isomeric SMILES

C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

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)