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Molecule
Methyl 3-Iodobenzoate
CAS: 618-91-7 · C8H7IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-91-7
- Molecular Formula
- C8H7IO2
- Molecular Mass
- 262.05 g/mol
Identifiers
CAS Registry Number
618-91-7
SMILES
COC(=O)c1cccc(I)c1
InChI Key
NPXOIGSBRLCOSD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
Names and Synonyms
- Methyl 3-Iodobenzoate Synonym
- Benzoic acid, 3-iodo-, methyl ester Synonym
- Benzoic acid, m-iodo-, methyl ester Synonym
- Methyl m-iodobenzoate Synonym
- Methyl 3-iodobenzoate Synonym
- 3-(Methoxycarbonyl)iodobenzene Synonym
- m-Iodobenzoic acid methyl ester Synonym
- NSC 34639 Synonym
- 3-Iodobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.05 g/mol | CAS Common Chemistry |
| 262.046 g/mol | RDKit | |
| Boiling Point | 277 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPXOIGSBRLCOSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5 °C | CAS Common Chemistry |
| Name | Methyl 3-iodobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0778 | RDKit |
| 2.1 | chempirical lib | |
| Molar Refractivity | 50.498500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 261.949077464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 262.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7IO2.
