CAS No.: 4890-85-1 — 2-(2-Phenylethyl)benzoic acid (2-苯乙基苯甲酸)

1. Primary Information

English name:	2-(2-Phenylethyl)benzoic acid
CAS No.:	4890-85-1
Molecular formula:	C₁₅H₁₄O₂
Molecular weight:	226.27 g/mol
SMILES:	C1=CC=C(C=C1)CCC2=CC=CC=C2C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5g	98%	160	RT	in stock	-
Kehua Intelligence	25g	98%	520	RT	in stock	-
Kehua Intelligence	100g	98%	1440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 0 0 0 0 0 0999 V2000 -1.8806 -2.4002 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -2.4108 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 0.4718 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.5119 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 0.6323 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 0.3140 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.4742 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 1.9153 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 1.4181 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.9683 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -0.2975 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 2.0919 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 0.9857 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.2353 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -1.1510 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.8250 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -0.0491 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 1.2664 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -0.4525 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 1.4683 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.2523 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 2.7870 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 2.4220 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -1.8324 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -1.1518 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 3.0910 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 1.1233 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 2.0932 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -2.1513 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 -0.1915 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 -3.3083 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(2-phenylethyl)benzoic acid

4.2 InChI

InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

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)