but-2-enedioyl dichloride

• ChemBase ID: 109105
• Molecular Formular: C4H2Cl2O2
• Molecular Mass: 152.96348
• Monoisotopic Mass: 151.94318466
• SMILES: ClC(=O)/C=C/C(=O)Cl
• Canonical SMILES: ClC(=O)/C=C/C(=O)Cl
• InChI: InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H
• InChIKey: ZLYYJUJDFKGVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioyl dichloride; (2E)-but-2-enedioyl dichloride
• IUPAC Traditional name: but-2-enedioyl dichloride; fumaryl chloride
• Synonyms: FUMARYL CHLORIDE; Fumaryl chloride; trans-2-Butenedioyl dichloride; 富马酰氯

Database IDs

• CAS Number: 627-63-4
• EC Number: 211-005-4
• MDL Number: MFCD00000733
• Beilstein Number: 1721342
• PubChem SID: 24871634; 24849125; 162094784
• PubChem CID: 5325504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0257449
• LogD (pH = 7.4): 1.0257449
• Log P: 1.0257449
• Molar Refractivity: 32.324 cm^3
• Polarizability: 11.960739 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C
• Boiling Point: 159-161°C; 161-164 °C(lit.)
• Flash Point: 170.6 °F; 73°C(163°F); 77 °C
• Density: 1.412 g/mL at 20 °C; 1.413; 1.415 g/mL at 25 °C(lit.)
• Refractive Index: 1.5000; n20/D 1.499(lit.); n20/D 1.500

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: LT2800000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1780; UN1780
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 20/21/22-34-37; R:22-27-34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H314; H314-H318-H302-H312-H332-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1780 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (HPLC); 95%
• Grade: technical
• Linear Formula: ClCOCH=CHCOCl

DETAILS

MP Biomedicals - 05209871

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 151386

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• One of the most reactive dienophiles in the maleic-fumaric series.