4-bromo-N,N-dimethyl-2-nitroaniline

• ChemBase ID: 290221
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: O=[N+](c1cc(Br)ccc1N(C)C)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C8H9BrN2O2/c1-10(2)7-4-3-6(9)5-8(7)11(12)13/h3-5H,1-2H3
• InChIKey: GAHIRXNSTICIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-dimethyl-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N,N-dimethyl-2-nitroaniline
• Synonyms: 4-Bromo-N,N-dimethyl-2-nitroaniline

Database IDs

• CAS Number: 829-02-7
• PubChem SID: 180675752
• PubChem CID: 11961552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.790021
• LogD (pH = 7.4): 2.7900264
• Log P: 2.7900264
• Molar Refractivity: 54.4299 cm^3
• Polarizability: 19.95776 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%