1-(bromomethyl)-4-(2,2-difluoroethoxy)-5-methoxy-2-nitrobenzene

• ChemBase ID: 248488
• Molecular Formular: C10H10BrF2NO4
• Molecular Mass: 326.0915064
• Monoisotopic Mass: 324.97612625
• SMILES: [N+](=O)(c1cc(c(cc1CBr)OC)OCC(F)F)[O-]
• Canonical SMILES: COc1cc(CBr)c(cc1OCC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H10BrF2NO4/c1-17-8-2-6(4-11)7(14(15)16)3-9(8)18-5-10(12)13/h2-3,10H,4-5H2,1H3
• InChIKey: QLSDVXNFSZVNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12876689
• PubChem SID: 164304398
• PubChem CID: 54939424

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8369606
• LogD (pH = 7.4): 2.8369606
• Log P: 2.8369606
• Molar Refractivity: 63.7199 cm^3
• Polarizability: 23.65922 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%