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Molecule
Methyl 4-Amino-3-Bromobenzoate
CAS: 106896-49-5 · C8H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106896-49-5
- Molecular Formula
- C8H8BrNO2
- Molecular Mass
- 230.06 g/mol
Identifiers
CAS Registry Number
106896-49-5
SMILES
COC(=O)c1ccc(N)c(Br)c1
InChI Key
AIUWAOALZYWQBX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
Names and Synonyms
- Methyl 4-Amino-3-Bromobenzoate Common Name
- Benzoic acid, 4-amino-3-bromo-, methyl ester Synonym
- 2-Bromo-4-methoxycarbonylaniline Synonym
- Methyl 4-amino-3-bromobenzoate Synonym
- 4-Amino-3-bromobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.06 g/mol | CAS Common Chemistry |
| 230.061 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIUWAOALZYWQBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-amino-3-bromobenzoate | 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 | 1.8178999999999998 | RDKit |
| 1.8179 | RDKit | |
| Molar Refractivity | 49.89390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 228.973840596 g/mol | RDKit |
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 = 230.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO2.
