1-(bromomethyl)-3-methoxy-2-nitrobenzene

• ChemBase ID: 804780
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(c(ccc1)OC)[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1cccc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H8BrNO3/c1-13-7-4-2-3-6(5-9)8(7)10(11)12/h2-4H,5H2,1H3
• InChIKey: OGGQVUNUXHDQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methoxy-2-nitrobenzene
• Synonyms: 1-(BROMOMETHYL)-3-METHOXY-2-NITROBENZENE

Database IDs

• CAS Number: 133486-62-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.528296
• LogD (pH = 7.4): 2.528296
• Log P: 2.528296
• Molar Refractivity: 51.6921 cm^3
• Polarizability: 19.459259 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%