[(5-bromo-2-nitrophenyl)methyl](methyl)amine

• ChemBase ID: 244203
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: [N+](=O)(c1c(cc(cc1)Br)CNC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1CNC)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-10-5-6-4-7(9)2-3-8(6)11(12)13/h2-4,10H,5H2,1H3
• InChIKey: IQWKACZNNODICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-nitrophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(5-bromo-2-nitrophenyl)methyl](methyl)amine
• Synonyms: [(5-bromo-2-nitrophenyl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD22628478
• PubChem SID: 164300113
• PubChem CID: 71757450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70958436
• LogD (pH = 7.4): 0.86784405
• Log P: 2.2403314
• Molar Refractivity: 54.2535 cm^3
• Polarizability: 20.297857 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%