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Molecule
3-Iodobenzoyl Chloride
CAS: 1711-10-0 · C7H4ClIO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1711-10-0
- Molecular Formula
- C7H4ClIO
- Molecular Mass
- 266.47 g/mol
Identifiers
CAS Registry Number
1711-10-0
SMILES
O=C(Cl)c1cccc(I)c1
InChI Key
DTELTOREECFDBC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClIO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H
Names and Synonyms
- 3-Iodobenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-iodo- Synonym
- Benzoyl chloride, m-iodo- Synonym
- 3-Iodobenzoyl chloride Synonym
- m-Iodobenzoyl chloride Synonym
- NSC 93251 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.47 g/mol | CAS Common Chemistry |
| 266.465 g/mol | RDKit | |
| 266.462 g/mol | chempirical lib | |
| 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 |
| 2.6702 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 49.34250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.899540428 g/mol | RDKit |
| Boiling Point | 159-160 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 266.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClIO.
