1-bromo-4-methoxy-2-methyl-3-nitrobenzene

• ChemBase ID: 291981
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: COc1c(c(C)c(Br)cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1[N+](=O)[O-])C)Br
• InChI: InChI=1S/C8H8BrNO3/c1-5-6(9)3-4-7(13-2)8(5)10(11)12/h3-4H,1-2H3
• InChIKey: RZOPBDDNOSELGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methoxy-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-methoxy-2-methyl-3-nitrobenzene
• Synonyms: 1-Bromo-4-methoxy-2-methyl-3-nitrobenzene

Database IDs

• CAS Number: 85598-13-6
• PubChem SID: 180677512
• PubChem CID: 11357012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0377328
• LogD (pH = 7.4): 3.0377328
• Log P: 3.0377328
• Molar Refractivity: 51.5057 cm^3
• Polarizability: 19.483515 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%