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2-Methyl-6-Nitrobenzoic Anhydride
CAS: 434935-69-0 | C16H12N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
434935-69-0
Molecular Formula:
C16H12N2O7
Molecular Mass:
344.28 g/mol
Names and Synonyms:
2-Methyl-6-Nitrobenzoic Anhydride
Benzoic acid, 2-methyl-6-nitro-, 1,1′-anhydride
Benzoic acid, 2-methyl-6-nitro-, anhydride
2-Methyl-6-nitrobenzoic anhydride
MNBA
2-Methyl-6-nitrobenzoic acid anhydride
(2-Methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
Identifiers:
SMILES:
Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3
Key Properties
Melting Point
178-180 °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 | 344.28 g/mol | CAS Common Chemistry |
| 344.27900000000005 g/mol | RDKit | |
| 344.064450724 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyl-6-nitrobenzoic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C=1C(=CC=CC1C)N(=O)=O)C=2C(=CC=CC2C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEKPNMQQSPHKBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | 2-Methyl-6-nitrobenzoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.65 Ų | RDKit |
| LogP | 3.117040000000002 | RDKit |
| Molar Refractivity | 85.41280000000003 | RDKit |
