4-bromo-5-methoxy-2-nitroaniline

• ChemBase ID: 290489
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: Nc1cc(OC)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc(N)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H7BrN2O3/c1-13-7-3-5(9)6(10(11)12)2-4(7)8/h2-3H,9H2,1H3
• InChIKey: JYXJPWNTXBYKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methoxy-2-nitroaniline
• IUPAC Traditional name: 4-bromo-5-methoxy-2-nitroaniline
• Synonyms: 4-Bromo-5-methoxy-2-nitroaniline

Database IDs

• CAS Number: 173312-36-2
• PubChem SID: 180676020
• PubChem CID: 10800477

CALCULATED PROPERTIES

• Acid pKa: 14.143862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3453853
• LogD (pH = 7.4): 2.3453853
• Log P: 2.3453853
• Molar Refractivity: 51.1649 cm^3
• Polarizability: 18.941942 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%