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1-Bromo-3-Chloro-2-Methylpropane
CAS: 6974-77-2 | C4H8BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6974-77-2
Molecular Formula:
C4H8BrCl
Molecular Mass:
171.47 g/mol
Names and Synonyms:
1-Bromo-3-Chloro-2-Methylpropane
Propane, 1-bromo-3-chloro-2-methyl-
1-Bromo-3-chloro-2-methylpropane
2-Methyl-1-chloro-3-bromopropane
3-Bromo-2-methyl-1-chloropropane
1-Chloro-3-bromo-2-methylpropane
NSC 21695
2-Methyl-1-bromo-3-chloropropane
Identifiers:
SMILES:
CC(CCl)CBr
InChI:
InChI=1S/C4H8BrCl/c1-4(2-5)3-6/h4H,2-3H2,1H3
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Density
1.48 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 | 171.47 g/mol | CAS Common Chemistry |
| 171.46499999999997 g/mol | RDKit | |
| 169.949790036 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4845 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H8BrCl/c1-4(2-5)3-6/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKDOQFPDSUOLGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-chloro-2-methylpropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2562000000000006 | RDKit |
| Molar Refractivity | 33.678 | RDKit |
