1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 42515
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: c1(ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H14ClNO4/c1-10-3-4-12(7-15(10)18(20)21)9-22-16-6-5-13(11(2)19)8-14(16)17/h3-8H,9H2,1-2H3
• InChIKey: FXHANCIYSSYLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{3-Chloro-4-[(4-methyl-3-nitrobenzyl)oxy]-phenyl}-1-ethanone; 1-{3-chloro-4-[(4-methyl-3-nitrobenzyl)oxy]phenyl}-1-ethanone; 1-(3-Chloro-4-[(4-methyl-3-nitrobenzyl)oxy]phenyl)-1-ethanone 95%

Database IDs

• MDL Number: MFCD06659605
• PubChem SID: 162047278
• PubChem CID: 2764473

CALCULATED PROPERTIES

• Acid pKa: 16.142527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1551456
• LogD (pH = 7.4): 4.1551456
• Log P: 4.1551456
• Molar Refractivity: 84.7073 cm^3
• Polarizability: 31.723866 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%