2-bromo-3,3-diethoxyprop-1-ene

• ChemBase ID: 141388
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: CCOC(C(=C)Br)OCC
• Canonical SMILES: CCOC(C(=C)Br)OCC
• InChI: InChI=1S/C7H13BrO2/c1-4-9-7(6(3)8)10-5-2/h7H,3-5H2,1-2H3
• InChIKey: VQLKZHRHQPEXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-diethoxyprop-1-ene
• IUPAC Traditional name: 2-bromo-3,3-diethoxyprop-1-ene
• Synonyms: 2-Bromopropenal diethyl acetal; 2-溴丙烯醛二乙缩醛

Database IDs

• CAS Number: 17592-40-4
• MDL Number: MFCD00968302
• PubChem SID: 162235622; 24885503
• PubChem CID: 11805934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2497888
• LogD (pH = 7.4): 2.2497888
• Log P: 2.2497888
• Molar Refractivity: 44.9877 cm^3
• Polarizability: 17.569769 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 1.2498 g/mL at 25 °C
• Refractive Index: n20/D 1.4504

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C7H13BrO2

DETAILS

Sigma Aldrich - 679593

Packaging
1 g in glass bottle