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Molecule
Benzeneethanamine, 4-Nitro-, Hydrochloride (1:1)
CAS: 29968-78-3 · C8H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29968-78-3
- Molecular Formula
- C8H11ClN2O2
- Molecular Mass
- 202.64 g/mol
Identifiers
CAS Registry Number
29968-78-3
SMILES
Cl.NCCc1ccc([N+](=O)[O-])cc1
InChI Key
JVMHULJEYUQYSH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
Names and Synonyms
- Benzeneethanamine, 4-Nitro-, Hydrochloride (1:1) Synonym
- Benzeneethanamine, 4-nitro-, hydrochloride (1:1) Synonym
- Benzeneethanamine, 4-nitro-, monohydrochloride Synonym
- Phenethylamine, p-nitro-, monohydrochloride Synonym
- 2-(4-Nitrophenyl)ethylamine hydrochloride Synonym
- p-Nitrophenethylamine hydrochloride Synonym
- 4-Nitrophenethylamine hydrochloride Synonym
- β-(p-Nitrophenyl)ethylamine hydrochloride Synonym
- 4-Nitrobenzeneethanamine monohydrochloride Synonym
- 2-(4-Nitrophenyl)ethanamine hydrochloride Synonym
- p-Nitrophenylethylamine hydrochloride Synonym
- 2-(4-Nitrophenyl)ethan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.64 g/mol | CAS Common Chemistry |
| 202.641 g/mol | RDKit | |
| 202.638 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JVMHULJEYUQYSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | Benzeneethanamine, 4-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.5178 | RDKit |
| Molar Refractivity | 53.10280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 202.050905272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 202.64 g/mol. Edit any field — others recompute live.
