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Molecule
4,4′-Dibromobenzil
CAS: 35578-47-3 · C14H8Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35578-47-3
- Molecular Formula
- C14H8Br2O2
- Molecular Mass
- 368.02 g/mol
Identifiers
CAS Registry Number
35578-47-3
SMILES
O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChI Key
NYCBYBDDECLFPE-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
Names and Synonyms
- 4,4′-Dibromobenzil Systematic Name
- 1,2-Ethanedione, 1,2-bis(4-bromophenyl)- Synonym
- Ethanedione, bis(4-bromophenyl)- Synonym
- Benzil, 4,4′-dibromo- Synonym
- 1,2-Bis(4-bromophenyl)-1,2-ethanedione Synonym
- p,p′-Dibromobenzil Synonym
- 4,4′-Dibromobenzil Synonym
- NSC 74075 Synonym
- Bis(4-bromophenyl)ethanedione Synonym
- 1,2-Bis(4-bromophenyl)ethandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.02 g/mol | CAS Common Chemistry |
| 368.024 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=NYCBYBDDECLFPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-229 °C | CAS Common Chemistry |
| Name | 4,4′-Dibromobenzil | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.2772000000000014 | RDKit |
| 4.2772 | RDKit | |
| Molar Refractivity | 76.94500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 365.889103696 g/mol | RDKit |
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.
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MW = 368.02 g/mol. Edit any field — others recompute live.
