2-bromo-1,1,1-triethoxypropane

• ChemBase ID: 82909
• Molecular Formular: C9H19BrO3
• Molecular Mass: 255.14936
• Monoisotopic Mass: 254.05175647
• SMILES: O(C(C(Br)C)(OCC)OCC)CC
• Canonical SMILES: CCOC(C(Br)C)(OCC)OCC
• InChI: InChI=1S/C9H19BrO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3
• InChIKey: GMWXMYZMODXKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42216-95-5
• MDL Number: MFCD00204235
• PubChem SID: 162070028
• PubChem CID: 2779285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.001806
• LogD (pH = 7.4): 3.001806
• Log P: 3.001806
• Molar Refractivity: 56.886 cm^3
• Polarizability: 22.194845 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true