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Butyltin Chloride Dihydroxide
CAS: 13355-96-9 | C4H11ClO2Sn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13355-96-9
Molecular Formula:
C4H11ClO2Sn
Molecular Mass:
245.29 g/mol
Names and Synonyms:
Butyltin Chloride Dihydroxide
Stannane, butylchlorodihydroxy-
Butylchlorodihydroxystannane
Butylchlorotin dihydroxide
Fascat 4101
NSC 323990
Butyltin chloride dihydroxide
Butylchlorostannanediol
Butyltin dihydroxychloride
PC 4101
Identifiers:
SMILES:
[CH2]CCC.[Cl-].[OH-].[OH-].[Sn+3]
InChI:
InChI=1S/C4H9.ClH.2H2O.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;1H;2*1H2;/q;;;;+3/p-3
Key Properties
Melting Point
107-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.29 g/mol | CAS Common Chemistry |
| 245.29399999999998 g/mol | RDKit | |
| 245.946951972 g/mol | RDKit | |
| Canonical SMILES | Cl[Sn](O)(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9.ClH.2H2O.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;1H;2*1H2;/q;;;;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQYHHEJETOLDHR-UHFFFAOYSA-K | CAS Common Chemistry |
| Melting Point | 107-112 °C | CAS Common Chemistry |
| Name | Butyltin chloride dihydroxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.0 Ų | RDKit |
| LogP | -2.1098099999999977 | RDKit |
| Molar Refractivity | 29.890599999999992 | RDKit |
