CAS No.: 93-97-0 — Benzoic anhydride (苯甲酸酐)

1. Primary Information

English name:	Benzoic anhydride
CAS No.:	93-97-0
Molecular formula:	C₁₄H₁₀O₃
Molecular weight:	226.23 g/mol
SMILES:	C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
Structural class:
Other identifiers:	benzoic anhydride

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25g	ACS，99%	24	RT	in stock	-
Kehua Intelligence	100g	ACS，99%	52	RT	in stock	-
Kehua Intelligence	500g	ACS，99%	232	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 0.0113 0.4829 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 2.4005 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 2.3933 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 0.2493 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.2352 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 0.6229 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.6141 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 -1.0055 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -0.9961 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.1680 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.1816 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -0.2585 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -0.2759 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -1.8868 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -1.8860 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 -1.5132 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -1.5259 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 1.5954 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 1.5829 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 -1.3198 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.2962 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 0.0320 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.0041 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 -2.8628 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -2.8581 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -2.1991 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -2.2185 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 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 16 26 1 0 0 0 0 17 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

benzoyl benzoate

4.2 InChI

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

4.3 InChIKey

CHIHQLCVLOXUJW-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2

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)