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Benzenecarboximidamide, Hydrochloride, Hydrate (1:1:?)
CAS: 206752-36-5 | C7H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
206752-36-5
Molecular Formula:
C7H11ClN2O
Molecular Mass:
174.63 g/mol
Names and Synonyms:
Benzenecarboximidamide, Hydrochloride, Hydrate (1:1:?)
Benzenecarboximidamide, hydrochloride, hydrate (1:1:?)
Benzenecarboximidamide, monohydrochloride, hydrate
Identifiers:
SMILES:
Cl.N=C(N)c1ccccc1.O
InChI:
InChI=1S/C7H8N2.ClH.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H3,8,9);1H;1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.63 g/mol | CAS Common Chemistry |
| 174.631 g/mol | RDKit | |
| 174.055990652 g/mol | RDKit | |
| Canonical SMILES | Cl.O.N=C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2.ClH.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H3,8,9);1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BQVJCMMLDJPBFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenecarboximidamide, hydrochloride, hydrate (1:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.37 Ų | RDKit |
| LogP | 0.5677699999999999 | RDKit |
| Molar Refractivity | 48.31990000000002 | RDKit |
