Back to Search
Molecule
Benzoyl Chloride, 4-[(4-Methyl-1-Piperazinyl)Methyl]-, Hydrochloride (1:2)
CAS: 106261-64-7 · C13H19Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106261-64-7
- Molecular Formula
- C13H19Cl3N2O
- Molecular Mass
- 325.67 g/mol
Identifiers
CAS Registry Number
106261-64-7
SMILES
CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cl.Cl
InChI Key
DDKLQZDSVJKYLJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H
Names and Synonyms
- Benzoyl Chloride, 4-[(4-Methyl-1-Piperazinyl)Methyl]-, Hydrochloride (1:2) Synonym
- Benzoyl chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2) Synonym
- Benzoyl chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride Synonym
- 4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride Synonym
- 4-[(4-Methylpiperazin-1-yl)methyl]benzoyl chloride dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.67 g/mol | CAS Common Chemistry |
| 325.667 g/mol | RDKit | |
| 325.658 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(Cl)C1=CC=C(C=C1)CN2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=DDKLQZDSVJKYLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoyl chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.55 Ų | RDKit |
| 23.09 Ų | chempirical lib | |
| LogP | 2.656600000000002 | RDKit |
| 2.6566 | RDKit | |
| Molar Refractivity | 83.89550000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 324.056296268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 325.67 g/mol. Edit any field — others recompute live.
