3-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26029
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: c1(c(COc2cc(C=O)ccc2)ccc(c1)F)Cl
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H10ClFO2/c15-14-7-12(16)5-4-11(14)9-18-13-3-1-2-10(6-13)8-17/h1-8H,9H2
• InChIKey: LBATYTBQYKAONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 3-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde; 3-[(2-Chloro-4-fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 588681-49-6
• MDL Number: MFCD03422453
• PubChem SID: 160989336
• PubChem CID: 5170021

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: 25.893295 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.403

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%