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Molecule
2-Propenoic Acid, 3-(4-Aminophenyl)-, Hydrochloride (1:1)
CAS: 54057-95-3 · C9H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54057-95-3
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
54057-95-3
SMILES
Cl.Nc1ccc(C=CC(=O)O)cc1
InChI Key
SFRAURMUQMJLPG-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H
Names and Synonyms
- 2-Propenoic Acid, 3-(4-Aminophenyl)-, Hydrochloride (1:1) Systematic Name
- 2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride (1:1) Synonym
- 2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride Synonym
- p-Aminocinnamic acid hydrochloride Synonym
- 4-Aminocinnamic acid hydrochloride Synonym
- 3-(4-Aminophenyl)acrylic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.64 g/mol | CAS Common Chemistry |
| 199.63699999999997 g/mol | RDKit | |
| 199.637 g/mol | RDKit | |
| 199.634 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C=CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SFRAURMUQMJLPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-268 °C | CAS Common Chemistry |
| Name | 2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.7884000000000002 | RDKit |
| 1.7884 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 54.77220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.04000624 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
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MW = 199.64 g/mol. Edit any field — others recompute live.
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