5-[2-bromo(2H4)ethyl]-2,3-dihydro-1-benzofuran

• ChemBase ID: 162872
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1c2c(ccc1CCBr)OCC2
• Canonical SMILES: BrCCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C10H11BrO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-6H2
• InChIKey: JRKZQRRYNCMSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-bromo(^2H₄)ethyl]-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-[2-bromo(^2H₄)ethyl]-2,3-dihydro-1-benzofuran
• Synonyms: 5-(2-Bromoethyl-d4)-2,3-dihydrobenzo[2,3-b]furan; 5-(2-Bromoethyl-d4)-2,3-dihydrobenzofuran

Database IDs

• CAS Number: 1189652-25-2
• PubChem SID: 162257007
• PubChem CID: 46780895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9168615
• LogD (pH = 7.4): 2.9168615
• Log P: 2.9168615
• Molar Refractivity: 53.4362 cm^3
• Polarizability: 20.224718 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid