2-bromo-1,1-diethoxypropane

• ChemBase ID: 65085
• Molecular Formular: C7H15BrO2
• Molecular Mass: 211.0968
• Monoisotopic Mass: 210.02554172
• SMILES: C(C(OCC)OCC)(C)Br
• Canonical SMILES: CCOC(C(Br)C)OCC
• InChI: InChI=1S/C7H15BrO2/c1-4-9-7(6(3)8)10-5-2/h6-7H,4-5H2,1-3H3
• InChIKey: AHIUAFXWZKCJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1-diethoxypropane
• IUPAC Traditional name: 2-bromo-1,1-diethoxypropane
• Synonyms: 2-Bromo-1,1-diethoxypropane; 2-Bromo-1,1-diethoxypropane; 2-Bromopropionaldehyde diethyl acetal; 2-Bromopriopionaldehydediethylacetal

Database IDs

• CAS Number: 3400-55-3
• EC Number: 222-270-0
• MDL Number: MFCD00152299
• PubChem SID: 162030824
• PubChem CID: 103001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3836281
• LogD (pH = 7.4): 2.3836281
• Log P: 2.3836281
• Molar Refractivity: 45.0364 cm^3
• Polarizability: 17.809635 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C
• Density: 1.198 g/mL at 25 °C
• Refractive Index: n20/D 1.439

Safety Information

• Storage Warning: IRRITANT
• RTECS: TX4114500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 94%; 95%; 95+%
• Empirical Formula (Hill Notation): C7H15BrO2

DETAILS

Sigma Aldrich - 728950

Packaging
1 g in glass bottle