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Molecule
1,3-Benzenedicarboxylic Acid, 5-Amino-, 1,3-Dimethyl Ester
CAS: 99-27-4 · C10H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-27-4
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
99-27-4
SMILES
COC(=O)c1cc(N)cc(C(=O)OC)c1
InChI Key
DEKPYXUDJRABNK-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
Names and Synonyms
- 1,3-Benzenedicarboxylic Acid, 5-Amino-, 1,3-Dimethyl Ester Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester Synonym
- Isophthalic acid, 5-amino-, dimethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester Synonym
- 3,5-Dicarbomethoxyaniline Synonym
- 5-Aminoisophthalic acid dimethyl ester Synonym
- Dimethyl 5-aminoisophthalate Synonym
- Dimethyl 5-aminobenzene-1,3-dicarboxylate Synonym
- 5-Aminobenzene-1,3-dicarboxylic acid dimethyl ester Synonym
- Methyl 5-amino-3-(methoxycarbonyl)benzoate Synonym
- NSC 34721 Synonym
- 3,5-Dimethoxycarbonylaniline Synonym
- 3,5-Bis(methoxycarbonyl)aniline Synonym
- 5-Aminoisophthalic acid methyl ester Synonym
- 1,3-Dimethyl 5-aminobenzene-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.201 g/mol | RDKit | |
| Boiling Point | 178-180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC(N)=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEKPYXUDJRABNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 0.8420000000000001 | RDKit |
| 0.842 | RDKit | |
| Molar Refractivity | 53.533400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 209.20 g/mol. Edit any field — others recompute live.
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