2-(chloromethyl)-1-(4-chlorophenoxy)-4-nitrobenzene

• ChemBase ID: 43698
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])CCl)Cl
• Canonical SMILES: ClCc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H9Cl2NO3/c14-8-9-7-11(16(17)18)3-6-13(9)19-12-4-1-10(15)2-5-12/h1-7H,8H2
• InChIKey: JDAFIFMYRSXODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(4-chlorophenoxy)-4-nitrobenzene
• IUPAC Traditional name: 2-(chloromethyl)-1-(4-chlorophenoxy)-4-nitrobenzene
• Synonyms: 2-(Chloromethyl)-1-(4-chlorophenoxy)-4-nitrobenzene; 2-(Chloromethyl)-1-(4-chlorophenoxy)-4-nitrobenzene; 2-(4-Chlorophenoxy)-5-nitrobenzyl chloride

Database IDs

• MDL Number: MFCD08689723
• PubChem SID: 162048461
• PubChem CID: 18526151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.604804
• LogD (pH = 7.4): 4.604804
• Log P: 4.604804
• Molar Refractivity: 74.2952 cm^3
• Polarizability: 28.109314 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%