ethyl 4-chloro-4-oxobut-2-enoate

• ChemBase ID: 141643
• Molecular Formular: C6H7ClO3
• Molecular Mass: 162.57098
• Monoisotopic Mass: 162.00837176
• SMILES: CCOC(=O)/C=C/C(=O)Cl
• Canonical SMILES: CCOC(=O)/C=C/C(=O)Cl
• InChI: InChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3
• InChIKey: YYLWXDIGYFPUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-4-oxobut-2-enoate
• IUPAC Traditional name: ethyl 4-chloro-4-oxobut-2-enoate
• Synonyms: Ethyl fumaryl chloride; (E)-3-(Chloroformyl)-acrylic acid ethyl ester; Ethyl fumaroyl chloride; (E)-3-(氯甲酰)-丙烯酸乙酯; 富马酸单乙酯酰氯

Database IDs

• CAS Number: 26367-48-6
• MDL Number: MFCD03002066
• PubChem SID: 162235877
• PubChem CID: 11105675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2284507
• LogD (pH = 7.4): 1.2284507
• Log P: 1.2284507
• Molar Refractivity: 37.9832 cm^3
• Polarizability: 14.369945 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.463

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C6H7ClO3

DETAILS

Sigma Aldrich - 669695

Packaging
1, 5 g in glass bottle