3-chloro-5-fluoro-2-methoxybenzaldehyde

• ChemBase ID: 50074
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(c(cc(c1)F)Cl)OC)C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1OC)Cl
• InChI: InChI=1S/C8H6ClFO2/c1-12-8-5(4-11)2-6(10)3-7(8)9/h2-4H,1H3
• InChIKey: LUCYVSMQRYCVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-fluoro-2-methoxybenzaldehyde
• Synonyms: 3-Chloro-5-fluoro-2-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246207
• PubChem SID: 162054837
• PubChem CID: 13093560

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: 16.43772 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false