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3-Iodobenzoyl Chloride
CAS: 1711-10-0 | C7H4ClIO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1711-10-0
Molecular Formula:
C7H4ClIO
Molecular Mass:
266.47 g/mol
Names and Synonyms:
3-Iodobenzoyl Chloride
Benzoyl chloride, 3-iodo-
Benzoyl chloride, m-iodo-
3-Iodobenzoyl chloride
m-Iodobenzoyl chloride
NSC 93251
Identifiers:
SMILES:
O=C(Cl)c1cccc(I)c1
InChI:
InChI=1S/C7H4ClIO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H
Key Properties
Boiling Point
159-160 °C @ Press: 23 Torr
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 | 266.47 g/mol | CAS Common Chemistry |
| 266.465 g/mol | RDKit | |
| 265.899540428 g/mol | RDKit | |
| Boiling Point | 159-160 °C @ Press: 23 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClIO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DTELTOREECFDBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Iodobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6702000000000012 | RDKit |
| Molar Refractivity | 49.34250000000001 | RDKit |
