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Molecule
Benzenecarboximidamide, Hydrochloride, Hydrate (1:1:?)
CAS: 206752-36-5 · C7H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 206752-36-5
- Molecular Formula
- C7H11ClN2O
- Molecular Mass
- 174.63 g/mol
Identifiers
CAS Registry Number
206752-36-5
SMILES
Cl.N=C(N)c1ccccc1.O
InChI Key
BQVJCMMLDJPBFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2.ClH.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H3,8,9);1H;1H2
Names and Synonyms
- Benzenecarboximidamide, Hydrochloride, Hydrate (1:1:?) Synonym
- Benzenecarboximidamide, hydrochloride, hydrate (1:1:?) Synonym
- Benzenecarboximidamide, monohydrochloride, hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.63 g/mol | CAS Common Chemistry |
| 174.631 g/mol | RDKit | |
| 174.628 g/mol | chempirical lib | |
| 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 |
| 0.5678 | RDKit | |
| Molar Refractivity | 48.31990000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.055990652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 174.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11ClN2O.
