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Boron Trifluoride Dibutyl Etherate
CAS: 593-04-4 | C8H18BF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
593-04-4
Molecular Formula:
C8H18BF3O
Molecular Mass:
198.04 g/mol
Names and Synonyms:
Boron Trifluoride Dibutyl Etherate
Boron, trifluoro[1,1′-oxybis[butane]]-, (T-4)-
Butyl ether, compd. with boron fluoride (BF3) (1:1)
Borane, trifluoro-, compd. with 1,1′-oxybis[butane] (1:1)
Butyl ether, compd. with BF3
Boron fluoride (BF3), compd. with butyl ether (1:1)
Butane, 1,1′-oxybis-, compd. with trifluoroborane (1:1)
Butane, 1,1′-oxybis-, boron complex
(T-4)-Trifluoro[1,1′-oxybis[butane]]boron
Boron fluoride dibutyl etherate
Boron trifluoride butyl etherate
Boron trifluoride dibutyl etherate
Boron fluoride (BF3) dibutyl etherate
Boron trifluoride butyl ether complex (1:1)
Boron trifluoride-dibutyl ether complex (1:1)
Dibutyl ether-boron trifluoride
Boron trifluoride butyl ether
Trifluoroboron dibutyl etherate
Boron trifluoride-dibutyl ether
Boron trifluoride di-n-butyl etherate
Boron trifluoride-dibutyl ether complex
Boron trifluoride di-n-butyl ether complex
Identifiers:
SMILES:
CCCC[O+](CCCC)[B-](F)(F)F
InChI:
InChI=1S/C8H18BF3O/c1-3-5-7-13(8-6-4-2)9(10,11)12/h3-8H2,1-2H3
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 | 198.04 g/mol | CAS Common Chemistry |
| 198.03699999999998 g/mol | RDKit | |
| 198.14028025599998 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])O(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18BF3O/c1-3-5-7-13(8-6-4-2)9(10,11)12/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLFVZPFCQQKCNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boron trifluoride dibutyl etherate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 2.700000000000001 Ų | RDKit |
| LogP | 3.4830000000000023 | RDKit |
| Molar Refractivity | 49.71300000000004 | RDKit |
