1-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41106
• Molecular Formular: C15H12ClFO2
• Molecular Mass: 278.7059832
• Monoisotopic Mass: 278.05098552
• SMILES: c1(COc2cc(C(=O)C)ccc2)c(Cl)cccc1F
• Canonical SMILES: CC(=O)c1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H12ClFO2/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8H,9H2,1H3
• InChIKey: ICXRLGDPQGRJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-[3-(2-Chloro-6-fluorobenzyloxy)phenyl]ethan-1-one; 3'-(2-Chloro-6-fluorobenzyloxy)acetophenone; 1-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-1-ethanone

Database IDs

• MDL Number: MFCD03001254
• PubChem SID: 162045869
• PubChem CID: 737712

CALCULATED PROPERTIES

• Acid pKa: 15.9514885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.844442
• LogD (pH = 7.4): 3.844442
• Log P: 3.844442
• Molar Refractivity: 72.5578 cm^3
• Polarizability: 27.72463 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

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

Product Information

• Purity: >95%