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Molecule
3-Bromo-3′-Chloro-1,1′-Biphenyl
CAS: 844856-42-4 · C12H8BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 844856-42-4
- Molecular Formula
- C12H8BrCl
- Molecular Mass
- 267.55 g/mol
Identifiers
CAS Registry Number
844856-42-4
SMILES
Clc1cccc(-c2cccc(Br)c2)c1
InChI Key
XDPLWYUXKVCBFV-UHFFFAOYSA-N
InChI
InChI=1S/C12H8BrCl/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
Names and Synonyms
- 3-Bromo-3′-Chloro-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 3-bromo-3′-chloro- Synonym
- 3-Bromo-3′-chloro-1,1′-biphenyl Synonym
- 1-Bromo-3-(3-chlorophenyl)benzene Synonym
- 3-Bromo-3′-chlorobiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.55 g/mol | CAS Common Chemistry |
| 267.553 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=C(C1)C=2C=CC=C(Br)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8BrCl/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=XDPLWYUXKVCBFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-3′-chloro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.7695000000000025 | RDKit |
| 4.7695 | RDKit | |
| Molar Refractivity | 64.58800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.94979003599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 267.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8BrCl.
