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Molecule
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
Identifiers
CAS Registry Number
434935-69-0
SMILES
Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChI Key
YEKPNMQQSPHKBP-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methyl-6-Nitrobenzoic Anhydride Synonym
- Benzoic acid, 2-methyl-6-nitro-, 1,1′-anhydride Synonym
- Benzoic acid, 2-methyl-6-nitro-, anhydride Synonym
- 2-Methyl-6-nitrobenzoic anhydride Synonym
- MNBA Synonym
- 2-Methyl-6-nitrobenzoic acid anhydride Synonym
- (2-Methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.28 g/mol | CAS Common Chemistry |
| 344.27900000000005 g/mol | RDKit | |
| 344.279 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 |
| 119.97 Ų | chempirical lib | |
| LogP | 3.117040000000002 | RDKit |
| 3.117 | RDKit | |
| Molar Refractivity | 85.41280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 344.064450724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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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.
External Resources
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MW = 344.28 g/mol. Edit any field — others recompute live.
