2-(2-bromo-4-nitrophenyl)acetonitrile

• ChemBase ID: 237134
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [N+](=O)(c1cc(c(cc1)CC#N)Br)[O-]
• Canonical SMILES: N#CCc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H5BrN2O2/c9-8-5-7(11(12)13)2-1-6(8)3-4-10/h1-2,5H,3H2
• InChIKey: SLKNLFRUKRDJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-4-nitrophenyl)acetonitrile
• Synonyms: 2-(2-bromo-4-nitrophenyl)acetonitrile

Database IDs

• MDL Number: MFCD12152243
• PubChem SID: 164293044
• PubChem CID: 23441560

CALCULATED PROPERTIES

• Acid pKa: 12.328374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3776798
• LogD (pH = 7.4): 2.3776746
• Log P: 2.3776798
• Molar Refractivity: 51.2924 cm^3
• Polarizability: 18.721737 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%