2,3-dichloro-4-oxobut-2-enoic acid

• ChemBase ID: 150091
• Molecular Formular: C4H2Cl2O3
• Molecular Mass: 168.96288
• Monoisotopic Mass: 167.93809928
• SMILES: C(=O)/C(=C(/C(=O)O)\Cl)/Cl
• Canonical SMILES: O=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)
• InChIKey: LUMLZKVIXLWTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-oxobut-2-enoic acid; (2E)-2,3-dichloro-4-oxobut-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-oxobut-2-enoic acid; (2E)-2,3-dichloro-4-oxobut-2-enoic acid
• Synonyms: 2,3-Dichloromalealdehydic acid; Mucochloric acid; 2,3-Dichloro-4-oxobut-2-enoic acid; 2,3-二氯丁烯醛酸; 粘氯酸

Database IDs

• CAS Number: 87-56-9
• EC Number: 201-752-4
• MDL Number: MFCD00006966
• Beilstein Number: 1705641
• Merck Index: 146297
• PubChem SID: 24897301; 24886036; 162244253
• PubChem CID: 2723706

CALCULATED PROPERTIES

• Acid pKa: 1.5658865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8069215
• LogD (pH = 7.4): -2.948946
• Log P: 0.578374
• Molar Refractivity: 33.2642 cm^3
• Polarizability: 12.513528 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128 °C(lit.); 125-128°C(dried)
• Flash Point: 100 °C; 186°C(367°F); 212 °F
• Density: 1.85

Safety Information

• RTECS: AS7700000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2923; UN2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 25-34-37-42/43; 25-34-68
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317; H301-H314-H318-H341
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-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 P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges; 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 2923 8/PG 3

Product Information

• Purity: ≥98.0% (T); 95+%; 99%; 99% (dry wt.), water <4.0%
• Grade: purum
• Linear Formula: OHCCCl=CClCOOH

DETAILS

Sigma Aldrich - M89803

Packaging
100, 500 g in poly bottle