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Bromotrichloromethane
CAS: 75-62-7 | CBrCl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-62-7
Molecular Formula:
CBrCl3
Molecular Mass:
198.27 g/mol
Names and Synonyms:
Bromotrichloromethane
Methane, bromotrichloro-
Bromotrichloromethane
Trichlorobromomethane
Carbon bromotrichloride
Monobromotrichloromethane
Trichloromethyl bromide
Carbon trichlorobromide
Carbon bromide trichloride (CBrCl3)
Bromotrichlormethane
NSC 8017
Identifiers:
SMILES:
ClC(Cl)(Cl)Br
InChI:
InChI=1S/CBrCl3/c2-1(3,4)5
Key Properties
Boiling Point
105 °C
CAS Common Chemistry
Melting Point
-5.7 °C
CAS Common Chemistry
Density
2.01 g/cm³
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 | 198.27 g/mol | CAS Common Chemistry |
| 198.274 g/mol | RDKit | |
| 195.82489514 g/mol | RDKit | |
| Density | 2.01 g/cm³ | CAS Common Chemistry |
| 2.012 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)Br | CAS Common Chemistry |
| InChI | InChI=1S/CBrCl3/c2-1(3,4)5 | CAS Common Chemistry |
| InChI Key | InChIKey=XNNQFQFUQLJSQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.7 °C | CAS Common Chemistry |
| Name | Bromotrichloromethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.709 | RDKit |
| Molar Refractivity | 29.217 | RDKit |
