CAS No.: 90-17-5 — 2,2,2-Trichloro-1-phenylethyl acetate (乙酸三氯甲基苯甲酯)

1. Primary Information

English name:	2,2,2-Trichloro-1-phenylethyl acetate
CAS No.:	90-17-5
Molecular formula:	C₁₀H₉Cl₃O₂
Molecular weight:	267.5 g/mol
SMILES:	CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25g	BR,98%	25	RT	in stock	-
Kehua Intelligence	100g	BR,98%	64	RT	in stock	-
Kehua Intelligence	500g	BR,98%	192	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 1 0 0 0 0 0999 V2000 3.3991 1.1477 0.3196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 2.8810 0.7919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 1.6829 -1.8224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -1.0287 -0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -2.3237 1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 0.1633 0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6574 0.2192 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 1.3848 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 0.7749 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.2837 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.8275 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -0.2309 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.3247 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.1961 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -3.3429 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 0.0618 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.1624 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -0.7113 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.2583 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -0.6199 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 0.3658 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -3.3304 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -3.2812 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -4.2839 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 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

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2,2,2-trichloro-1-phenylethyl) acetate

4.2 InChI

InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3

4.3 InChIKey

JKRWZLOCPLZZEI-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

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)