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Molecule
Bromodiphenylmethane
CAS: 776-74-9 · C13H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 776-74-9
- Molecular Formula
- C13H11Br
- Molecular Mass
- 247.13 g/mol
Identifiers
CAS Registry Number
776-74-9
SMILES
BrC(c1ccccc1)c1ccccc1
InChI Key
OQROAIRCEOBYJA-UHFFFAOYSA-N
InChI
InChI=1S/C13H11Br/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
Names and Synonyms
- Bromodiphenylmethane Synonym
- Benzene, 1,1′-(bromomethylene)bis- Synonym
- Methane, bromodiphenyl- Synonym
- 1,1′-(Bromomethylene)bis[benzene] Synonym
- Bromodiphenylmethane Synonym
- Benzhydryl bromide Synonym
- Diphenylmethyl bromide Synonym
- α-Bromodiphenylmethane Synonym
- Diphenylbromomethane Synonym
- α-Phenylbenzyl bromide Synonym
- 1-[Bromo(phenyl)methyl]benzene Synonym
- NSC 39226 Synonym
- (Bromomethylene)dibenzene Synonym
- [Bromo(phenyl)methyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.13 g/mol | CAS Common Chemistry |
| 247.13500000000002 g/mol | RDKit | |
| 247.135 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromodiphenylmethane | CAS Common Chemistry |
| Canonical SMILES | BrC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11Br/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=OQROAIRCEOBYJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | Bromodiphenylmethane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.170900000000002 | RDKit |
| 4.1709 | RDKit | |
| Molar Refractivity | 63.65400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 246.004412452 g/mol | RDKit |
| Boiling Point | 173-180 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 247.13 g/mol. Edit any field — others recompute live.
