4-(3-bromophenyl)oxane-4-carbonitrile

• ChemBase ID: 260738
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: N#CC1(c2cc(Br)ccc2)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)c1cccc(c1)Br
• InChI: InChI=1S/C12H12BrNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
• InChIKey: BNJZXXLNCGFDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08277238
• PubChem SID: 164316648
• PubChem CID: 11459787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7141798
• LogD (pH = 7.4): 2.7141798
• Log P: 2.7141798
• Molar Refractivity: 62.5925 cm^3
• Polarizability: 23.957071 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%