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Molecule
Borate(1-), Bis(Acetato-Κo)Difluoro-, Hydrogen Fluoride (1:2:1), (T-4)-
CAS: 373-61-5 · C4H8BF3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 373-61-5
- Molecular Formula
- C4H8BF3O4
- Molecular Mass
- 187.91 g/mol
Identifiers
CAS Registry Number
373-61-5
SMILES
CC(=O)O[B-](F)(F)OC(C)=[OH+].F
InChI Key
SQSDCNHOYPJGDQ-UHFFFAOYSA-O
InChI
InChI=1S/C4H6BF2O4.FH/c1-3(8)10-5(6,7)11-4(2)9;/h1-2H3;1H/q-1;/p+1
Names and Synonyms
- Borate(1-), Bis(Acetato-Κo)Difluoro-, Hydrogen Fluoride (1:2:1), (T-4)- Systematic Name
- Acetic acid, compd. with BF3 (2:1) Synonym
- Borate(1-), bis(acetato-κO)difluoro-, hydrogen fluoride (1:2:1), (T-4)- Synonym
- Acetic acid, compd. with boron fluoride (BF3) (2:1) Synonym
- Borate(1-), bis(acetato-O)difluoro-, dihydrogen fluoride, (T-4)- Synonym
- Boron fluoride (BF3), compd. with acetic acid (1:2) Synonym
- Borane, trifluoro-, compd. with acetic acid (1:2) Synonym
- Acetic acid-boron trifluoride complex (2:1) Synonym
- Boron trifluoride-acetic acid (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.91 g/mol | CAS Common Chemistry |
| 187.91000000000003 g/mol | RDKit | |
| 188.046773796 g/mol | RDKit | |
| Canonical SMILES | [H+].[F-].O=C([O-][B+3]([F-])([F-])[O-]C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BF2O4.FH/c1-3(8)10-5(6,7)11-4(2)9;/h1-2H3;1H/q-1;/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=SQSDCNHOYPJGDQ-UHFFFAOYSA-O | CAS Common Chemistry |
| Name | Borate(1-), bis(acetato-κO)difluoro-, hydrogen fluoride (1:2:1), (T-4)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.93 Ų | RDKit |
| LogP | 0.6155000000000002 | RDKit |
| 0.6155 | RDKit | |
| Molar Refractivity | 35.940799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 187.908 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 187.91 g/mol. Edit any field — others recompute live.
