3-(4-bromophenyl)oxolane-3-carbonitrile

• ChemBase ID: 798815
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: O1CC(CC1)(C#N)c1ccc(cc1)Br
• Canonical SMILES: N#CC1(COCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrNO/c12-10-3-1-9(2-4-10)11(7-13)5-6-14-8-11/h1-4H,5-6,8H2
• InChIKey: PMJHKEFOYTXRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)oxolane-3-carbonitrile
• IUPAC Traditional name: 3-(4-bromophenyl)oxolane-3-carbonitrile
• Synonyms: 3-(4-bromophenyl)tetrahydrofuran-3-carbonitrile

Database IDs

• CAS Number: 1211594-42-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4255188
• LogD (pH = 7.4): 2.4255188
• Log P: 2.4255188
• Molar Refractivity: 57.8375 cm^3
• Polarizability: 22.138018 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%