4-chloro-2-fluoro-5-methoxybenzaldehyde

• ChemBase ID: 800951
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(cc(c(c1)OC)Cl)F)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c1-12-8-2-5(4-11)7(10)3-6(8)9/h2-4H,1H3
• InChIKey: XWPDQEBSWPVPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-methoxybenzaldehyde
• IUPAC Traditional name: 4-chloro-2-fluoro-5-methoxybenzaldehyde
• Synonyms: 4-Chloro-2-fluoro-5-methoxy-benzaldehyde

Database IDs

• CAS Number: 177034-24-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2748234
• LogD (pH = 7.4): 2.2748234
• Log P: 2.2748234
• Molar Refractivity: 44.1264 cm^3
• Polarizability: 16.438196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%