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Molecule
2-Bromo-1-Chloropropane
CAS: 3017-95-6 · C3H6BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3017-95-6
- Molecular Formula
- C3H6BrCl
- Molecular Mass
- 157.44 g/mol
Identifiers
CAS Registry Number
3017-95-6
SMILES
CC(Br)CCl
InChI Key
PUJJZGFFAQHYEX-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3
Names and Synonyms
- 2-Bromo-1-Chloropropane Synonym
- Propane, 2-bromo-1-chloro- Synonym
- 2-Bromo-1-chloropropane Synonym
- 1-Chloro-2-bromopropane Synonym
- (±)-2-Bromo-1-chloropropane Synonym
- NSC 8022 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 | 1.54 g/cm³ | CAS Common Chemistry |
| 1.537 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromo-1-chloropropane | CAS Common Chemistry |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUJJZGFFAQHYEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-chloropropane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0086 | RDKit |
| Molar Refractivity | 29.108999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 155.934139972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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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MW = 157.44 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6BrCl.
