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

• ChemBase ID: 25965
• Molecular Formular: C15H12ClFO3
• Molecular Mass: 294.7053832
• Monoisotopic Mass: 294.04590014
• SMILES: c1(OCc2c(cc(cc2)F)Cl)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccc(cc1Cl)F)C=O
• InChI: InChI=1S/C15H12ClFO3/c1-19-14-4-2-3-10(8-18)15(14)20-9-11-5-6-12(17)7-13(11)16/h2-8H,9H2,1H3
• InChIKey: QPOQYBXOMDEEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588692-21-1
• MDL Number: MFCD03422408
• PubChem SID: 160989272
• PubChem CID: 4679986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8416255
• LogD (pH = 7.4): 3.8416255
• Log P: 3.8416255
• Molar Refractivity: 75.2022 cm^3
• Polarizability: 28.443062 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false