1-chloro-5-fluoro-2-[(4-fluorophenyl)methoxy]-4-nitrobenzene

• ChemBase ID: 42177
• Molecular Formular: C13H8ClF2NO3
• Molecular Mass: 299.6573264
• Monoisotopic Mass: 299.01607724
• SMILES: c1(c(cc(c(c1)OCc1ccc(cc1)F)Cl)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)COc1cc([N+](=O)[O-])c(cc1Cl)F
• InChI: InChI=1S/C13H8ClF2NO3/c14-10-5-11(16)12(17(18)19)6-13(10)20-7-8-1-3-9(15)4-2-8/h1-6H,7H2
• InChIKey: SFPVMXVZFBGMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-fluoro-2-[(4-fluorophenyl)methoxy]-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-5-fluoro-2-[(4-fluorophenyl)methoxy]-4-nitrobenzene
• Synonyms: 1-Chloro-5-fluoro-2-[(4-fluorobenzyl)oxy]-4-nitrobenzene; 1-Chloro-5-fluoro-2-(4-fluorobenzyloxy)-4-nitrobenzene

Database IDs

• CAS Number: 439095-66-6
• MDL Number: MFCD03425808
• PubChem SID: 162046940
• PubChem CID: 2779294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3694806
• LogD (pH = 7.4): 4.3694806
• Log P: 4.3694806
• Molar Refractivity: 69.6961 cm^3
• Polarizability: 25.761597 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 166 °C; 163-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%