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Molecule
Tctu
CAS: 330641-16-2 · C11H15BClF4N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330641-16-2
- Molecular Formula
- C11H15BClF4N5O
- Molecular Mass
- 355.53 g/mol
Identifiers
CAS Registry Number
330641-16-2
SMILES
CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[B-](F)(F)F
InChI Key
LWGUJGKYJYAQDC-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
Names and Synonyms
- Tctu Common Name
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, 3-oxide tetrafluoroborate(1-) (1:1) Synonym
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, tetrafluoroborate(1-), 3-oxide Synonym
- TCTU Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.53 g/mol | CAS Common Chemistry |
| 355.532 g/mol | RDKit | |
| 356.535 g/mol | chempirical lib | |
| Canonical SMILES | O=N1=N[N+](C=2C=CC(Cl)=CC21)=C(N(C)C)N(C)C.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWGUJGKYJYAQDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | TCTU | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.01 Ų | RDKit |
| LogP | 1.6608999999999998 | RDKit |
| 1.6609 | RDKit | |
| Molar Refractivity | 80.08940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 355.09943106000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 355.53 g/mol. Edit any field — others recompute live.
