1-(2-bromophenoxy)-2-chloro-4-nitrobenzene

• ChemBase ID: 271697
• Molecular Formular: C12H7BrClNO3
• Molecular Mass: 328.54588
• Monoisotopic Mass: 326.92978277
• SMILES: [N+](=O)(c1cc(c(Oc2c(Br)cccc2)cc1)Cl)[O-]
• Canonical SMILES: Clc1cc(ccc1Oc1ccccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C12H7BrClNO3/c13-9-3-1-2-4-11(9)18-12-6-5-8(15(16)17)7-10(12)14/h1-7H
• InChIKey: SPIOIIBATZQKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenoxy)-2-chloro-4-nitrobenzene
• IUPAC Traditional name: 1-(2-bromophenoxy)-2-chloro-4-nitrobenzene
• Synonyms: 1-(2-bromophenoxy)-2-chloro-4-nitrobenzene

Database IDs

• MDL Number: MFCD11124188
• PubChem SID: 164327607
• PubChem CID: 29776221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7863145
• LogD (pH = 7.4): 4.7863145
• Log P: 4.7863145
• Molar Refractivity: 72.0511 cm^3
• Polarizability: 27.359308 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 5.099

Product Information

• Purity: 95%