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Molecule
1,2,3-Trichloropropane
CAS: 96-18-4 · C3H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-18-4
- Molecular Formula
- C3H5Cl3
- Molecular Mass
- 147.43 g/mol
Identifiers
CAS Registry Number
96-18-4
SMILES
ClCC(Cl)CCl
InChI Key
CFXQEHVMCRXUSD-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
Names and Synonyms
- 1,2,3-Trichloropropane Systematic Name
- Propane, 1,2,3-trichloro- Synonym
- 1,2,3-Trichloropropane Synonym
- Allyl trichloride Synonym
- Glycerol trichlorohydrin Synonym
- Glyceryl trichlorohydrin Synonym
- Trichlorohydrin Synonym
- NSC 35403 Synonym
- HCC 260DA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.43 g/mol | CAS Common Chemistry |
| 147.43200000000002 g/mol | RDKit | |
| 147.432 g/mol | RDKit | |
| 147.423 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3889 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,3-Trichloropropane | CAS Common Chemistry |
| Boiling Point | 156.85 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CFXQEHVMCRXUSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.7 °C | CAS Common Chemistry |
| Name | 1,2,3-Trichloropropane | 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 | 2.0713999999999997 | RDKit |
| 2.0714 | RDKit | |
| Molar Refractivity | 31.080999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 145.9456832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 147.43 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
