2-(2,4-difluorophenoxy)-5-fluorobenzaldehyde

• ChemBase ID: 297639
• Molecular Formular: C13H7F3O2
• Molecular Mass: 252.1886896
• Monoisotopic Mass: 252.03981412
• SMILES: c1cc(c(cc1F)C=O)Oc1ccc(cc1F)F
• Canonical SMILES: O=Cc1cc(F)ccc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C13H7F3O2/c14-9-1-3-12(8(5-9)7-17)18-13-4-2-10(15)6-11(13)16/h1-7H
• InChIKey: DDWJWMOYGHOQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-5-fluorobenzaldehyde
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-5-fluorobenzaldehyde
• Synonyms: 2-(2,4-Difluorophenoxy)-5-fluorobenzaldehyde; 2-(2,4-二氟苯氧基)-5-氟苯甲醛

Database IDs

• MDL Number: MFCD08061022
• PubChem SID: 180683170
• PubChem CID: 42553309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6141412
• LogD (pH = 7.4): 3.6141412
• Log P: 3.6141412
• Molar Refractivity: 59.532 cm^3
• Polarizability: 21.72792 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A