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Molecule
Boron Trifluoride Dibutyl Etherate
CAS: 593-04-4 · C8H18BF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 593-04-4
- Molecular Formula
- C8H18BF3O
- Molecular Mass
- 198.04 g/mol
Identifiers
CAS Registry Number
593-04-4
SMILES
CCCC[O+](CCCC)[B-](F)(F)F
InChI Key
SLFVZPFCQQKCNX-UHFFFAOYSA-N
InChI
InChI=1S/C8H18BF3O/c1-3-5-7-13(8-6-4-2)9(10,11)12/h3-8H2,1-2H3
Names and Synonyms
- Boron Trifluoride Dibutyl Etherate Synonym
- Boron, trifluoro[1,1′-oxybis[butane]]-, (T-4)- Synonym
- Butyl ether, compd. with boron fluoride (BF3) (1:1) Synonym
- Borane, trifluoro-, compd. with 1,1′-oxybis[butane] (1:1) Synonym
- Butyl ether, compd. with BF3 Synonym
- Boron fluoride (BF3), compd. with butyl ether (1:1) Synonym
- Butane, 1,1′-oxybis-, compd. with trifluoroborane (1:1) Synonym
- Butane, 1,1′-oxybis-, boron complex Synonym
- (T-4)-Trifluoro[1,1′-oxybis[butane]]boron Synonym
- Boron fluoride dibutyl etherate Synonym
- Boron trifluoride butyl etherate Synonym
- Boron trifluoride dibutyl etherate Synonym
- Boron fluoride (BF3) dibutyl etherate Synonym
- Boron trifluoride butyl ether complex (1:1) Synonym
- Boron trifluoride-dibutyl ether complex (1:1) Synonym
- Dibutyl ether-boron trifluoride Synonym
- Boron trifluoride butyl ether Synonym
- Trifluoroboron dibutyl etherate Synonym
- Boron trifluoride-dibutyl ether Synonym
- Boron trifluoride di-n-butyl etherate Synonym
- Boron trifluoride-dibutyl ether complex Synonym
- Boron trifluoride di-n-butyl ether complex Synonym
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 | |
| 198.037 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 |
| 2.7 Ų | RDKit | |
| LogP | 3.4830000000000023 | RDKit |
| 3.483 | RDKit | |
| Molar Refractivity | 49.71300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.035 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 198.04 g/mol. Edit any field — others recompute live.
