2-ethylhexyl 2-bromoacetate

• ChemBase ID: 124700
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: C(=O)(OCC(CC)CCCC)CBr
• Canonical SMILES: CCCCC(COC(=O)CBr)CC
• InChI: InChI=1S/C10H19BrO2/c1-3-5-6-9(4-2)8-13-10(12)7-11/h9H,3-8H2,1-2H3
• InChIKey: MAHUQNLJZDBIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-bromoacetate
• IUPAC Traditional name: 2-ethylhexyl 2-bromoacetate
• Synonyms: 2-ethylhexyl 2-bromoacetate

Database IDs

• PubChem SID: 162219053
• PubChem CID: 347412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6679652
• LogD (pH = 7.4): 3.6679652
• Log P: 3.6679652
• Molar Refractivity: 57.2977 cm^3
• Polarizability: 22.642527 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true