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Molecule
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
Identifiers
CAS Registry Number
75-62-7
SMILES
ClC(Cl)(Cl)Br
InChI Key
XNNQFQFUQLJSQT-UHFFFAOYSA-N
InChI
InChI=1S/CBrCl3/c2-1(3,4)5
Names and Synonyms
- Bromotrichloromethane Common Name
- Methane, bromotrichloro- Synonym
- Bromotrichloromethane Synonym
- Trichlorobromomethane Synonym
- Carbon bromotrichloride Synonym
- Monobromotrichloromethane Synonym
- Trichloromethyl bromide Synonym
- Carbon trichlorobromide Synonym
- Carbon bromide trichloride (CBrCl3) Synonym
- Bromotrichlormethane Synonym
- NSC 8017 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.274 g/mol | RDKit | |
| 198.265 g/mol | chempirical lib | |
| Density | 2.01 g/cm³ | CAS Common Chemistry |
| 2.012 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 195.82489514 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 198.27 g/mol; density = 2.010 g/mL. Edit any field — others recompute live.
