5-(2-bromoethyl)-2,3-dihydro-1-benzofuran

• ChemBase ID: 81828
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O1CCc2c1ccc(c2)CCBr
• 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-bromoethyl)-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran
• Synonyms: 5-(2-Bromoethyl)-2,3-dihydrobenzo[b]furan; 5-(2-Bromoethyl)-2,3-dihydrobenzo[2,3-b]furan; 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran; 5-(2-bromoethyl)-2,3-dihydrobenzofuran

Database IDs

• CAS Number: 127264-14-6
• MDL Number: MFCD06797641
• PubChem SID: 162068947
• PubChem CID: 21831160

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: 20.159365 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Powder
• Melting Point: 64-66°C
• Hydrophobicity(logP): 3.077

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%