1-[2-(bromomethyl)-4-chlorophenoxy]-4-methoxy-2-nitrobenzene

• ChemBase ID: 162958
• Molecular Formular: C14H11BrClNO4
• Molecular Mass: 372.59844
• Monoisotopic Mass: 370.95599752
• SMILES: c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1CBr)Cl)OC
• Canonical SMILES: BrCc1cc(Cl)ccc1Oc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C14H11BrClNO4/c1-20-11-3-5-14(12(7-11)17(18)19)21-13-4-2-10(16)6-9(13)8-15/h2-7H,8H2,1H3
• InChIKey: XEHBDGRCBZNSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(bromomethyl)-4-chlorophenoxy]-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-[2-(bromomethyl)-4-chlorophenoxy]-4-methoxy-2-nitrobenzene
• Synonyms: 3-Bromomethyl-1-chloro-4-(4-methoxy-2-nitrophenoxy)benzene

Database IDs

• CAS Number: 1215782-19-6
• PubChem SID: 162257093
• PubChem CID: 53406734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.632628
• LogD (pH = 7.4): 4.632628
• Log P: 4.632628
• Molar Refractivity: 83.7419 cm^3
• Polarizability: 31.605436 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B685320

Intermediate in the production of Loxapine derivatives