CAS No.: 85-52-9 — 2-Benzoylbenzoic acid (2-苯甲酰苯甲酸)

1. Primary Information

English name:	2-Benzoylbenzoic acid
CAS No.:	85-52-9
Molecular formula:	C₁₄H₁₀O₃
Molecular weight:	226.23 g/mol
SMILES:	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
Structural class:
Other identifiers:	2-benzoylbenzoic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	160	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 28 0 0 0 0 0 0 0999 V2000 0.3595 -0.1115 2.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -2.5102 -1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -2.4067 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 0.5275 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.4566 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 0.1898 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 0.2165 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 1.8512 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -0.1075 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.5522 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.0930 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 2.2001 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 1.2209 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 0.5781 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -0.0669 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -1.8525 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 0.2686 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 2.6205 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 -0.8481 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.7999 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -0.3581 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 3.2342 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 1.4926 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 0.8390 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -0.3079 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.2888 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -3.4489 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-benzoylbenzoic acid

4.2 InChI

InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(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)