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Molecule
Benzoic Acid, 4-Methoxy-, 1,1′-Anhydride
CAS: 794-94-5 · C16H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 794-94-5
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
794-94-5
SMILES
COc1ccc(C(=O)OC(=O)c2ccc(OC)cc2)cc1
InChI Key
YGMHIBLUWGDWKP-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
Names and Synonyms
- Benzoic Acid, 4-Methoxy-, 1,1′-Anhydride Systematic Name
- Benzoic acid, 4-methoxy-, 1,1′-anhydride Synonym
- p-Anisic anhydride Synonym
- Benzoic acid, 4-methoxy-, anhydride Synonym
- p-Methoxybenzoic anhydride Synonym
- p-Anisic acid anhydride Synonym
- 4-Methoxybenzoic anhydride Synonym
- NSC 101011 Synonym
- 4-Methoxybenzoic acid anhydride Synonym
- (4-Methoxybenzoyl) 4-methoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.28299999999996 g/mol | RDKit | |
| 286.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGMHIBLUWGDWKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5-98.8 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-methoxy-, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 2.7010000000000005 | RDKit |
| 2.701 | RDKit | |
| Molar Refractivity | 75.73400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 286.08412354800004 g/mol | RDKit |
| Boiling Point | 304-310 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
