4-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 9570
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: c1(COc2ccc(C=O)cc2)c(F)cccc1Cl
• Canonical SMILES: O=Cc1ccc(cc1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H10ClFO2/c15-13-2-1-3-14(16)12(13)9-18-11-6-4-10(8-17)5-7-11/h1-8H,9H2
• InChIKey: WOUZCDNRKXWPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 4-[(2-Chloro-6-fluorobenzyl)oxy] benzenecarbaldehyde; 4-(2-Chloro-6-fluorobenzyloxy)benzaldehyde 97%; 4-[(2-chloro-6-fluorobenzyl)oxy]benzenecarbaldehyde; 4-[(2-chloro-6-fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 172932-10-4
• MDL Number: MFCD00052227
• PubChem SID: 160972877
• PubChem CID: 735467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9992967
• LogD (pH = 7.4): 3.9992967
• Log P: 3.9992967
• Molar Refractivity: 68.739 cm^3
• Polarizability: 25.89258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 80 - 82 °C
• Hydrophobicity(logP): 4.403

Safety Information

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

Product Information

• Purity: >95%; 95%