4-bromo-2-nitro-1-phenoxybenzene

• ChemBase ID: 235842
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1([N+](=O)[O-])c(Oc2ccccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])Oc1ccccc1
• InChI: InChI=1S/C12H8BrNO3/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H
• InChIKey: CPEIRSYGYOEBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-1-phenoxybenzene
• IUPAC Traditional name: 4-bromo-2-nitro-1-phenoxybenzene
• Synonyms: 4-bromo-2-nitro-1-phenoxybenzene

Database IDs

• MDL Number: MFCD13191935
• PubChem SID: 164291752
• PubChem CID: 16109449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.18227
• LogD (pH = 7.4): 4.18227
• Log P: 4.18227
• Molar Refractivity: 67.2463 cm^3
• Polarizability: 25.36494 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.566

Product Information

• Purity: 95%