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Molecule
1-Bromo-3-Chloro-2-Methylpropane
CAS: 6974-77-2 · C4H8BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6974-77-2
- Molecular Formula
- C4H8BrCl
- Molecular Mass
- 171.47 g/mol
Identifiers
CAS Registry Number
6974-77-2
SMILES
CC(CCl)CBr
InChI Key
ZKDOQFPDSUOLGF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8BrCl/c1-4(2-5)3-6/h4H,2-3H2,1H3
Names and Synonyms
- 1-Bromo-3-Chloro-2-Methylpropane Systematic Name
- Propane, 1-bromo-3-chloro-2-methyl- Synonym
- 1-Bromo-3-chloro-2-methylpropane Synonym
- 2-Methyl-1-chloro-3-bromopropane Synonym
- 3-Bromo-2-methyl-1-chloropropane Synonym
- 1-Chloro-3-bromo-2-methylpropane Synonym
- NSC 21695 Synonym
- 2-Methyl-1-bromo-3-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.47 g/mol | CAS Common Chemistry |
| 171.46499999999997 g/mol | RDKit | |
| 171.465 g/mol | RDKit | |
| 171.462 g/mol | chempirical lib | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4845 g/cm3 @ 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 |
| 2.2562 | RDKit | |
| Molar Refractivity | 33.678 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 169.949790036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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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MW = 171.47 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8BrCl.
