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Baclofen
CAS: 1134-47-0 | C10H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1134-47-0
Molecular Formula:
C10H12ClNO2
Molecular Mass:
213.66 g/mol
Names and Synonyms:
Baclofen
Benzenepropanoic acid, β-(aminomethyl)-4-chloro-
Hydrocinnamic acid, β-(aminomethyl)-p-chloro-
β-(Aminomethyl)-4-chlorobenzenepropanoic acid
β-(Aminomethyl)-p-chlorohydrocinnamic acid
β-(4-Chlorophenyl)-γ-aminobutyric acid
Baclofen
Lioresal
Ba 34647
β-(p-Chlorophenyl)-γ-aminobutyric acid
β-p-Chlorophenyl-GABA
CIBA Ba 34647
4-Amino-3-(4-chlorophenyl)butyric acid
C 34647Ba
4-Amino-3-(p-chlorophenyl)butyric acid
DL-4-Amino-3-p-chlorophenylbutanoic acid
dl-Baclofen
(±)-Baclofen
DL-Baclofen
Baclon
4-Amino-3-(4-chlorophenyl)butanoic acid
(±)-4-Amino-3-(4-chlorophenyl)butanoic acid
Identifiers:
SMILES:
NCC(CC(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
Key Properties
Melting Point
206-208 °C
CAS Common Chemistry
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 | 213.66 g/mol | CAS Common Chemistry |
| 213.664 g/mol | RDKit | |
| 213.055656304 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C1=CC=C(Cl)C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KPYSYYIEGFHWSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | Baclofen | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.857 | RDKit |
| Molar Refractivity | 55.50020000000002 | RDKit |
