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Molecule
Methyl 2-Amino-5-Iodobenzoate
CAS: 77317-55-6 · C8H8INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77317-55-6
- Molecular Formula
- C8H8INO2
- Molecular Mass
- 277.06 g/mol
Identifiers
CAS Registry Number
77317-55-6
SMILES
COC(=O)c1cc(I)ccc1N
InChI Key
NNXVARLKWUFGGG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8INO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
Names and Synonyms
- Methyl 2-Amino-5-Iodobenzoate Synonym
- Benzoic acid, 2-amino-5-iodo-, methyl ester Synonym
- Anthranilic acid, 5-iodo-, methyl ester Synonym
- Methyl 2-amino-5-iodobenzoate Synonym
- Methyl 5-iodoanthranilate Synonym
- 5-Iodoanthranilic acid methyl ester Synonym
- 2-Amino-5-iodobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.06 g/mol | CAS Common Chemistry |
| 277.06100000000004 g/mol | RDKit | |
| 277.061 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(I)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8INO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNXVARLKWUFGGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | Methyl 2-amino-5-iodobenzoate | 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 | 1.66 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 54.910900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 276.959976496 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 = 277.06 g/mol. Edit any field — others recompute live.
