1-bromo-2-(methoxymethoxy)ethane

• ChemBase ID: 139294
• Molecular Formular: C4H9BrO2
• Molecular Mass: 169.01706
• Monoisotopic Mass: 167.97859153
• SMILES: COCOCCBr
• Canonical SMILES: COCOCCBr
• InChI: InChI=1S/C4H9BrO2/c1-6-4-7-3-2-5/h2-4H2,1H3
• InChIKey: HRKGXDSPQAOGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(methoxymethoxy)ethane
• IUPAC Traditional name: 1-bromo-2-(methoxymethoxy)ethane
• Synonyms: 2-Bromoethyl methoxymethyl ether; 1-Bromo-2-(methoxymethoxy)ethane; 1-溴-2-(甲氧基甲氧基)乙烷

Database IDs

• CAS Number: 112496-94-3
• MDL Number: MFCD01318395
• PubChem SID: 24881265; 162233542
• PubChem CID: 3331051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.03766
• LogD (pH = 7.4): 1.03766
• Log P: 1.03766
• Molar Refractivity: 31.1923 cm^3
• Polarizability: 12.436625 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.448 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.480(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: BrCH2CH2OCH2OCH3

DETAILS

Sigma Aldrich - 590029

Packaging
5 g in glass bottle