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Molecule
Benzenemethanamine, 3-Nitro-, Hydrochloride (1:1)
CAS: 26177-43-5 · C7H9ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26177-43-5
- Molecular Formula
- C7H9ClN2O2
- Molecular Mass
- 188.61 g/mol
Identifiers
CAS Registry Number
26177-43-5
SMILES
Cl.NCc1cccc([N+](=O)[O-])c1
InChI Key
DLZXLCHQWOZGSE-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H
Names and Synonyms
- Benzenemethanamine, 3-Nitro-, Hydrochloride (1:1) Synonym
- Benzenemethanamine, 3-nitro-, hydrochloride (1:1) Synonym
- Benzylamine, m-nitro-, monohydrochloride Synonym
- Benzenemethanamine, 3-nitro-, monohydrochloride Synonym
- Benzylamine, m-nitro-, hydrochloride Synonym
- 3-Nitrobenzylamine monohydrochloride Synonym
- 3-Nitrobenzylamine hydrochloride Synonym
- m-Nitrobenzylamine hydrochloride Synonym
- 3-Nitrobenzylammonium chloride Synonym
- 3-Nitrobenzenemethanamine hydrochloride Synonym
- (3-Nitrophenyl)methanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.61 g/mol | CAS Common Chemistry |
| 188.61399999999998 g/mol | RDKit | |
| 188.614 g/mol | RDKit | |
| 188.611 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DLZXLCHQWOZGSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, 3-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.4753 | RDKit |
| Molar Refractivity | 48.23580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 188.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 188.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O2.
