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Molecule
1-Bromo-5-Chloropentane
CAS: 54512-75-3 · C5H10BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54512-75-3
- Molecular Formula
- C5H10BrCl
- Molecular Mass
- 185.49 g/mol
Identifiers
CAS Registry Number
54512-75-3
SMILES
ClCCCCCBr
InChI Key
PHHNNDKXQVKJEP-UHFFFAOYSA-N
InChI
InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2
Names and Synonyms
- 1-Bromo-5-Chloropentane Systematic Name
- Pentane, 1-bromo-5-chloro- Synonym
- NSC 50474 Synonym
- 1-Bromo-5-chloropentane Synonym
- 5-Chloropentyl bromide Synonym
- 5-Bromo-1-chloropentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.49 g/mol | CAS Common Chemistry |
| 185.49200000000002 g/mol | RDKit | |
| 185.492 g/mol | RDKit | |
| 185.489 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.488 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 210-212 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHHNNDKXQVKJEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-5-chloropentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.790400000000001 | RDKit |
| 2.7904 | RDKit | |
| Molar Refractivity | 38.36500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.9654401 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 = 185.49 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
