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(2S)-2-Chlorobutanedioic Acid
CAS: 4198-33-8 | C4H5ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4198-33-8
Molecular Formula:
C4H5ClO4
Molecular Weight:
152.53300000000002 g/mol
Names and Synonyms:
(2S)-2-Chlorobutanedioic Acid
(2S)-2-Chlorobutanedioic acid
(-)-Chlorosuccinic acid
(S)-Chlorosuccinic acid
L-Chlorosuccinic acid
(2S)-2-Chlorobutanedioic acid
Butanedioic acid, chloro-, (2S)-
Butanedioic acid, chloro-, (S)-
Succinic acid, chloro-, (S)-
Butanedioic acid, 2-chloro-, (2S)-
Identifiers:
SMILES:
O=C(O)C[C@H](Cl)C(=O)O
InChI:
InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.53300000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.98763632 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 74.6 Ų | RDKit |
| Physical Properties | LogP | 0.15309999999999996 | RDKit |
| molecular_mass | 152.53 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)CC(Cl)C(=O)O | Legacy Database | |
| cas-inchi | InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=QEGKXSHUKXMDRW-REOHCLBHSA-N | Legacy Database | |
| cas-melting-point | 175 °C | Legacy Database | |
| cas-name | (2S)-2-Chlorobutanedioic acid | Legacy Database | |
| Molar | Molar Refractivity | 29.52959999999999 | RDKit |
