2-bromo-1,1-dimethoxypropane

• ChemBase ID: 64753
• Molecular Formular: C5H11BrO2
• Molecular Mass: 183.04364
• Monoisotopic Mass: 181.99424159
• SMILES: C(C(OC)OC)(C)Br
• Canonical SMILES: COC(C(Br)C)OC
• InChI: InChI=1S/C5H11BrO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
• InChIKey: HFTQXLCZRCQAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1-dimethoxypropane
• IUPAC Traditional name: 2-bromo-1,1-dimethoxypropane
• Synonyms: 2-Bromo-1,1-dimethoxypropane

Database IDs

• CAS Number: 33170-72-8
• MDL Number: MFCD11505877
• PubChem SID: 162030492
• PubChem CID: 12293010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6700121
• LogD (pH = 7.4): 1.6700121
• Log P: 1.6700121
• Molar Refractivity: 35.5392 cm^3
• Polarizability: 14.219564 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 92%; 98%