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Molecule
(2S)-2-Chlorobutanedioic Acid
CAS: 4198-33-8 · C4H5ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4198-33-8
- Molecular Formula
- C4H5ClO4
- Molecular Mass
- 152.53 g/mol
Identifiers
CAS Registry Number
4198-33-8
SMILES
O=C(O)C[C@H](Cl)C(=O)O
InChI Key
QEGKXSHUKXMDRW-REOHCLBHSA-N
InChI
InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
Names and Synonyms
- (2S)-2-Chlorobutanedioic Acid Common Name
- Butanedioic acid, 2-chloro-, (2S)- Synonym
- Succinic acid, chloro-, (S)- Synonym
- Butanedioic acid, chloro-, (S)- Synonym
- Butanedioic acid, chloro-, (2S)- Synonym
- (2S)-2-Chlorobutanedioic acid Synonym
- L-Chlorosuccinic acid Synonym
- (S)-Chlorosuccinic acid Synonym
- (-)-Chlorosuccinic acid Synonym
- (2S)-2-Chlorobutanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.53 g/mol | CAS Common Chemistry |
| 152.53300000000002 g/mol | RDKit | |
| 152.533 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(Cl)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEGKXSHUKXMDRW-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | (2S)-2-Chlorobutanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.15309999999999996 | RDKit |
| 0.1531 | RDKit | |
| Molar Refractivity | 29.52959999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 151.98763632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 152.53 g/mol. Edit any field — others recompute live.
