Back to Search
Molecule
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
Identifiers
CAS Registry Number
1134-47-0
SMILES
NCC(CC(=O)O)c1ccc(Cl)cc1
InChI Key
KPYSYYIEGFHWSV-UHFFFAOYSA-N
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)
Names and Synonyms
- Baclofen Common Name
- Benzenepropanoic acid, β-(aminomethyl)-4-chloro- Synonym
- Hydrocinnamic acid, β-(aminomethyl)-p-chloro- Synonym
- β-(Aminomethyl)-4-chlorobenzenepropanoic acid Synonym
- β-(Aminomethyl)-p-chlorohydrocinnamic acid Synonym
- β-(4-Chlorophenyl)-γ-aminobutyric acid Synonym
- Baclofen Synonym
- Lioresal Synonym
- Ba 34647 Synonym
- β-(p-Chlorophenyl)-γ-aminobutyric acid Synonym
- β-p-Chlorophenyl-GABA Synonym
- CIBA Ba 34647 Synonym
- 4-Amino-3-(4-chlorophenyl)butyric acid Synonym
- C 34647Ba Synonym
- 4-Amino-3-(p-chlorophenyl)butyric acid Synonym
- DL-4-Amino-3-p-chlorophenylbutanoic acid Synonym
- dl-Baclofen Synonym
- (±)-Baclofen Synonym
- DL-Baclofen Synonym
- Baclon Synonym
- 4-Amino-3-(4-chlorophenyl)butanoic acid Synonym
- (±)-4-Amino-3-(4-chlorophenyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.66 g/mol | CAS Common Chemistry |
| 213.664 g/mol | RDKit | |
| 213.661 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.857 | RDKit |
| Molar Refractivity | 55.50020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 213.055656304 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
Convert
Quick conversion
MW = 213.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO2.
