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Boron trifluoride acetic acid complex

CAT: 0572-TRC-B675630-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B675630-5GSize:5 g
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CAS Number
373-61-5
Synonyms
Trifluoroborane acetic acid complex
Hazard Statement
No Data Available
Smiles
O=C(OB(F)(F)OC(C)=O)C.[F-].[H+]
Molecular Formula
BF3.2x(C2H4O2)
InChI
InChI=1S/C4H6BF2O4.F/c1-3(8)10-5(6,7)11-4(2)9;/h1-2H3;/q;-1/p+1
Additionnal Information
IUPAC name: Acetic acid-boron trifluoride complex;
Shipping Conditions
Room Temperature

Chemical Information

Acetic acid boron trifluoride (2:1)
CAS Number373-61-5
PubChem CID171039532
IUPAC Namediacetyloxy(difluoro)boranuide;hydron;fluoride
Molecular FormulaC4H8BF3O4
Molecular Weight187.91
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity163
SMILES
[H+].[H+].[B-](OC(=O)C)(OC(=O)C)(F)F.[F-]
InChI
InChI=1S/C4H6BF2O4.FH/c1-3(8)10-5(6,7)11-4(2)9;/h1-2H3;1H/q-1;/p+1
InChIKey
SQSDCNHOYPJGDQ-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Acetic acid boron trifluoride (2:1)
CAS: 373-61-5
CID: 171039532
Formula: C4H8BF3O4
MW: 187.91
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.91
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass188.0467734
Monoisotopic Mass188.0467734
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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