Back to Search
1-Bromo-3-Chloropropane
CAS: 109-70-6 | C3H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-70-6
Molecular Formula:
C3H6BrCl
Molecular Mass:
157.44 g/mol
Names and Synonyms:
1-Bromo-3-Chloropropane
Propane, 1-bromo-3-chloro-
1-Bromo-3-chloropropane
Trimethylene bromide chloride
Trimethylene chlorobromide
1-Chloro-3-bromopropane
3-Chloro-1-bromopropane
3-Bromopropyl chloride
3-Bromo-1-chloropropane
3-Chloropropyl bromide
ω-Chlorobromopropane
NSC 9183
3-Chloropropan-1-yl bromide
Identifiers:
SMILES:
ClCCCBr
InChI:
InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2
Key Properties
Boiling Point
143.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-58.90 °C
CAS Common Chemistry
Density
1.60 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 | 157.44 g/mol | CAS Common Chemistry |
| 157.438 g/mol | RDKit | |
| 155.934139972 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.5969 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromo-3-chloropropane | CAS Common Chemistry |
| Boiling Point | 143.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MFESCIUQSIBMSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -58.90 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-chloropropane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.0102 | RDKit |
| Molar Refractivity | 29.130999999999993 | RDKit |
