2-bromo-4-methoxy-6-nitroaniline

• ChemBase ID: 241879
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)OC)Br)N
• Canonical SMILES: COc1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7BrN2O3/c1-13-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
• InChIKey: FYCRRMSGEDGSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxy-6-nitroaniline
• IUPAC Traditional name: 2-bromo-4-methoxy-6-nitroaniline
• Synonyms: 2-bromo-4-methoxy-6-nitroaniline

Database IDs

• MDL Number: MFCD18088521
• PubChem SID: 164297789
• PubChem CID: 21938204

CALCULATED PROPERTIES

• Acid pKa: 14.989799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3453848
• LogD (pH = 7.4): 2.3453853
• Log P: 2.3453853
• Molar Refractivity: 52.1691 cm^3
• Polarizability: 18.93945 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%