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Molecule
Benzoic Acid, 2-Amino-5-Iodo-, Ethyl Ester
CAS: 268568-11-2 · C9H10INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 268568-11-2
- Molecular Formula
- C9H10INO2
- Molecular Mass
- 291.09 g/mol
Identifiers
CAS Registry Number
268568-11-2
SMILES
CCOC(=O)c1cc(I)ccc1N
InChI Key
FPCLHSGOJPEKKE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
Names and Synonyms
- Benzoic Acid, 2-Amino-5-Iodo-, Ethyl Ester Systematic Name
- Benzoic acid, 2-amino-5-iodo-, ethyl ester Synonym
- Ethyl 2-amino-5-iodobenzoate Synonym
- Ethyl 5-Iodoanthranilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.09 g/mol | CAS Common Chemistry |
| 291.088 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(I)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPCLHSGOJPEKKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-5-iodo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0501 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 59.52790000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 290.97562656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 291.09 g/mol. Edit any field — others recompute live.
