(Z)-1-bromo-2-ethoxyethene

• ChemBase ID: 64279
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: C(=C\OCC)\Br
• Canonical SMILES: CCO/C=C\Br
• InChI: InChI=1S/C4H7BrO/c1-2-6-4-3-5/h3-4H,2H2,1H3/b4-3-
• InChIKey: BCFCTTHZFYZOHT-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-1-bromo-2-ethoxyethene
• IUPAC Traditional name: (Z)-1-bromo-2-ethoxyethene
• Synonyms: Z-1-Bromo-2-ethoxyethene; cis-2-Ethoxyvinyl bromide; cis-1-Bromo-2-ethoxyethylene; 顺-1-溴-2-乙氧基乙烯

Database IDs

• CAS Number: 23521-49-5
• EC Number: 245-712-4
• MDL Number: MFCD00042604
• Beilstein Number: 1719935
• PubChem SID: 162030018; 24845321
• PubChem CID: 5386777

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4679372
• LogD (pH = 7.4): 1.4679372
• Log P: 1.4679372
• Molar Refractivity: 29.0729 cm^3
• Polarizability: 11.396104 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-142 °C
• Flash Point: 125.6 °F; 52 °C
• Density: 1.42 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.474

Safety Information

• Storage Warning: IRRITANT
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ~85% (GC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C4H7BrO

DETAILS

Sigma Aldrich - 02568

Other Notes
Used to prepare the lithium compound1