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Molecule
Tributylchlorosilane
CAS: 995-45-9 · C12H27ClSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 995-45-9
- Molecular Formula
- C12H27ClSi
- Molecular Mass
- 234.89 g/mol
Identifiers
CAS Registry Number
995-45-9
SMILES
CCCC[Si](Cl)(CCCC)CCCC
InChI Key
JSQJUDVTRRCSRU-UHFFFAOYSA-N
InChI
InChI=1S/C12H27ClSi/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Names and Synonyms
- Tributylchlorosilane Common Name
- Silane, tributylchloro- Synonym
- Tributylchlorosilane Synonym
- Chlorotributylsilane Synonym
- Tributylsilyl chloride Synonym
- Tri-n-butylchlorosilane Synonym
- NSC 139852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.89 g/mol | CAS Common Chemistry |
| 234.88699999999992 g/mol | RDKit | |
| 234.887 g/mol | RDKit | |
| 234.884 g/mol | chempirical lib | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.879 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl[Si](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27ClSi/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSQJUDVTRRCSRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tributylchlorosilane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.571000000000005 | RDKit |
| 5.571 | RDKit | |
| 5.74 | chempirical lib | |
| Molar Refractivity | 70.75200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 234.157055074 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 234.89 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27ClSi.
