1-(bromomethyl)-5-methoxy-4-(2-methylbutoxy)-2-nitrobenzene

• ChemBase ID: 249136
• Molecular Formular: C13H18BrNO4
• Molecular Mass: 332.19032
• Monoisotopic Mass: 331.04192006
• SMILES: [N+](=O)(c1cc(c(cc1CBr)OC)OCC(CC)C)[O-]
• Canonical SMILES: CCC(COc1cc([N+](=O)[O-])c(cc1OC)CBr)C
• InChI: InChI=1S/C13H18BrNO4/c1-4-9(2)8-19-13-6-11(15(16)17)10(7-14)5-12(13)18-3/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: AFWIKLLYPFNHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-5-methoxy-4-(2-methylbutoxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-5-methoxy-4-(2-methylbutoxy)-2-nitrobenzene
• Synonyms: 1-(bromomethyl)-5-methoxy-4-(2-methylbutoxy)-2-nitrobenzene

Database IDs

• MDL Number: MFCD17301546
• PubChem SID: 164305046
• PubChem CID: 55037229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.059497
• LogD (pH = 7.4): 4.059497
• Log P: 4.059497
• Molar Refractivity: 77.5047 cm^3
• Polarizability: 29.24012 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.511

Product Information

• Purity: 95%