4-bromo-2-phenoxybenzonitrile

• ChemBase ID: 293179
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: N#Cc1ccc(Br)cc1Oc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1Oc1ccccc1)Br
• InChI: InChI=1S/C13H8BrNO/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h1-8H
• InChIKey: WFMNRTXOZNBDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-phenoxybenzonitrile
• IUPAC Traditional name: 4-bromo-2-phenoxybenzonitrile
• Synonyms: 4-Bromo-2-phenoxybenzonitrile

Database IDs

• CAS Number: 875664-25-8
• MDL Number: MFCD13193389
• PubChem SID: 180678710
• PubChem CID: 57436665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.098382
• LogD (pH = 7.4): 4.098382
• Log P: 4.098382
• Molar Refractivity: 65.6432 cm^3
• Polarizability: 25.209333 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%