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Molecule
1,2-Dibromo-3-Chloropropane
CAS: 96-12-8 · C3H5Br2Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-12-8
- Molecular Formula
- C3H5Br2Cl
- Molecular Mass
- 236.33 g/mol
Identifiers
CAS Registry Number
96-12-8
SMILES
ClCC(Br)CBr
InChI Key
WBEJYOJJBDISQU-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2
Names and Synonyms
- 1,2-Dibromo-3-Chloropropane Systematic Name
- Propane, 1,2-dibromo-3-chloro- Synonym
- 1,2-Dibromo-3-chloropropane Synonym
- OS 1897 Synonym
- Nemafume Synonym
- Fumazone Synonym
- Nemagon Synonym
- Nemagon Soil Fumigant Synonym
- Nemapaz Synonym
- Nemazon Synonym
- DBCP Synonym
- Nemagon 90 Synonym
- Nemagon 20 Synonym
- Nemagon 20G Synonym
- Dibromochloropropane Synonym
- 3-Chloro-1,2-dibromopropane Synonym
- 1-Chloro-2,3-dibromopropane Synonym
- NSC 1512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.33 g/mol | CAS Common Chemistry |
| 236.33399999999997 g/mol | RDKit | |
| 236.334 g/mol | RDKit | |
| 236.331 g/mol | chempirical lib | |
| Density | 2.08 g/cm³ | CAS Common Chemistry |
| 2.08 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dibromo-3-chloropropane | CAS Common Chemistry |
| Canonical SMILES | ClCC(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WBEJYOJJBDISQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-3-chloropropane | 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 | 2.3836000000000004 | RDKit |
| 2.3836 | RDKit | |
| Molar Refractivity | 37.229000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 233.84465204 g/mol | RDKit |
| Boiling Point | 164.5 °C @ 300 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 236.33 g/mol; density = 2.080 g/mL. Edit any field — others recompute live.
