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Molecule
Methyl 2-Amino-3,5-Dibromobenzoate
CAS: 606-00-8 · C8H7Br2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-00-8
- Molecular Formula
- C8H7Br2NO2
- Molecular Mass
- 308.96 g/mol
Identifiers
CAS Registry Number
606-00-8
SMILES
COC(=O)c1cc(Br)cc(Br)c1N
InChI Key
NGXVMFCGYYHEGC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
Names and Synonyms
- Methyl 2-Amino-3,5-Dibromobenzoate Synonym
- Benzoic acid, 2-amino-3,5-dibromo-, methyl ester Synonym
- Anthranilic acid, 3,5-dibromo-, methyl ester Synonym
- Methyl 3,5-dibromoanthranilate Synonym
- NSC 3823 Synonym
- Methyl 3,5-dibromo-2-aminobenzoate Synonym
- Methyl 2-amino-3,5-dibromobenzoate Synonym
- 2-Amino-3,5-dibromo-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.96 g/mol | CAS Common Chemistry |
| 308.95700000000005 g/mol | RDKit | |
| 308.957 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(Br)C=C(Br)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGXVMFCGYYHEGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Methyl 2-amino-3,5-dibromobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5804 | RDKit |
| 2.33 | chempirical lib | |
| Molar Refractivity | 57.593900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 306.88435266400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 308.96 g/mol. Edit any field — others recompute live.
