2-chlorobutanedioic acid

• ChemBase ID: 148996
• Molecular Formular: C4H5ClO4
• Molecular Mass: 152.5331
• Monoisotopic Mass: 151.98763632
• SMILES: C(C(C(=O)O)Cl)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)Cl
• InChI: InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
• InChIKey: QEGKXSHUKXMDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobutanedioic acid
• IUPAC Traditional name: chlorosuccinic acid
• Synonyms: 2-Chlorobutanedioic acid; Chlorosuccinic acid; 2-氯丁二酸; 氯琥珀酸

Database IDs

• CAS Number: 16045-92-4
• MDL Number: MFCD00004225
• Beilstein Number: 1723551
• PubChem SID: 24853897; 162243166
• PubChem CID: 27655

CALCULATED PROPERTIES

• Acid pKa: 3.1981394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.676681
• LogD (pH = 7.4): -5.6063557
• Log P: 0.24095044
• Molar Refractivity: 27.9262 cm^3
• Polarizability: 11.353066 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C; 150-153 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95.0% (HPLC); 96%
• Grade: purum
• Impurities: ~3% fumaric acid; 4% fumaric acid
• Linear Formula: HOOCCH2CHClCOOH

DETAILS

Sigma Aldrich - 232416

Packaging
5 g in glass bottle