Cdap

• CAS: 59016-56-7
• Catalog Number: ACM59016567
• Category: Other Products
• Molecular Weight: 234.99
• Molecular Formula: C8H10BF4N3
• Synonyms: 1-Cyano-4-dimethylaminopyridinium tetrafluoroborate
• IUPAC Name: 4-(dimethylamino)pyridin-1-ium-1-carbonitrile;tetrafluoroborate
• Canonical SMILES: [B-](F)(F)(F)F.CN(C)C1=CC=[N+](C=C1)C#N
• InChI: InChI=1S/C8H10N3.BF4/c1-10(2)8-3-5-11(7-9)6-4-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1
• InChI Key: MBLVMDCQDCVKNE-UHFFFAOYSA-N
• Melting Point: 196-200 °C
• Appearance: White to yellow powder
• Complexity: 179
• EC Number: 626-423-6
• Exact Mass: 235.0903901
• Formal Charge: 0
• Hazard Statements: Xi,Xn
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 16
• Hydrogen Bond Acceptor Count: 7
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: [B-](F)(F)(F)F.CN(C)C1=CC=[N+](C=C1)C#N
• MDL Number: MFCD00011998
• Monoisotopic Mass: 235.0903901
• Packing Group: III
• Rotatable Bond Count: 1
• Safety Description: S26-S36
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 30.9 Ų