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Molecule
Benzoic Acid, 3-Amino-4-Methyl-, Methyl Ester
CAS: 18595-18-1 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18595-18-1
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
18595-18-1
SMILES
COC(=O)c1ccc(C)c(N)c1
InChI Key
YEPWCJHMSVABPQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
Names and Synonyms
- Benzoic Acid, 3-Amino-4-Methyl-, Methyl Ester Systematic Name
- Benzoic acid, 3-amino-4-methyl-, methyl ester Synonym
- p-Toluic acid, 3-amino-, methyl ester Synonym
- Methyl 3-amino-4-methylbenzoate Synonym
- 3-Amino-4-methylbenzoic acid methyl ester Synonym
- NSC 356832 Synonym
- 2-Methyl-5-methoxycarbonylaniline Synonym
- Methyl 3-amino-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEPWCJHMSVABPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5-115.2 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.36382 | RDKit |
| 1.3638 | RDKit | |
| Molar Refractivity | 46.930900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
