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Methyl 3-Iodobenzoate
CAS: 618-91-7 | C8H7IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-91-7
Molecular Formula:
C8H7IO2
Molecular Mass:
262.05 g/mol
Names and Synonyms:
Methyl 3-Iodobenzoate
Benzoic acid, 3-iodo-, methyl ester
Benzoic acid, m-iodo-, methyl ester
Methyl m-iodobenzoate
Methyl 3-iodobenzoate
3-(Methoxycarbonyl)iodobenzene
m-Iodobenzoic acid methyl ester
NSC 34639
3-Iodobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(I)c1
InChI:
InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
Key Properties
Boiling Point
277 °C
CAS Common Chemistry
Melting Point
54.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.05 g/mol | CAS Common Chemistry |
| 262.046 g/mol | RDKit | |
| 261.949077464 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 |
| Molar Refractivity | 50.498500000000014 | RDKit |
