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Benzoic Anhydride
CAS: 93-97-0 | C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-97-0
Molecular Formula:
C14H10O3
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Benzoic Anhydride
Benzoic acid, 1,1′-anhydride
Benzoic anhydride
Benzoic acid, anhydride
Benzoyl anhydride
Benzoyl benzoate
NSC 37116
Bis(phenylcarbonyl)ether
Identifiers:
SMILES:
O=C(OC(=O)c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
360 °C
CAS Common Chemistry
Melting Point
42.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.231 g/mol | RDKit | |
| 226.06299417999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoic_anhydride | CAS Common Chemistry |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CHIHQLCVLOXUJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5 °C | CAS Common Chemistry |
| Name | Benzoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.6838000000000006 | RDKit |
| Molar Refractivity | 62.63000000000003 | RDKit |
