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Molecule
1-Bromo-3-Chloropropane
CAS: 109-70-6 · C3H6BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-70-6
- Molecular Formula
- C3H6BrCl
- Molecular Mass
- 157.44 g/mol
Identifiers
CAS Registry Number
109-70-6
SMILES
ClCCCBr
InChI Key
MFESCIUQSIBMSM-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2
Names and Synonyms
- 1-Bromo-3-Chloropropane Synonym
- Propane, 1-bromo-3-chloro- Synonym
- 1-Bromo-3-chloropropane Synonym
- Trimethylene bromide chloride Synonym
- Trimethylene chlorobromide Synonym
- 1-Chloro-3-bromopropane Synonym
- 3-Chloro-1-bromopropane Synonym
- 3-Bromopropyl chloride Synonym
- 3-Bromo-1-chloropropane Synonym
- 3-Chloropropyl bromide Synonym
- ω-Chlorobromopropane Synonym
- NSC 9183 Synonym
- 3-Chloropropan-1-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.44 g/mol | CAS Common Chemistry |
| 157.438 g/mol | RDKit | |
| 157.435 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.5969 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromo-3-chloropropane | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 155.934139972 g/mol | RDKit |
| Boiling Point | 143.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 157.44 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6BrCl.
