3-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26025
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: c1(COc2cc(C=O)ccc2)c(Cl)cccc1F
• Canonical SMILES: O=Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H10ClFO2/c15-13-5-2-6-14(16)12(13)9-18-11-4-1-3-10(7-11)8-17/h1-8H,9H2
• InChIKey: MOKRNGGWFAYLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 3-(2-Chloro-6-fluorobenzyloxy)benzaldehyde; 3-[(2-chloro-6-fluorobenzyl)oxy]benzenecarbaldehyde; 3-[(2-Chloro-6-fluorobenzyl)oxy]benzaldehyde; 3-[(2-Chloro-6-fluorobenzyl)oxy] benzenecarbaldehyde; 3-(2-氯-6-氟苯甲氧基)苯甲醛

Database IDs

• CAS Number: 336879-99-3
• MDL Number: MFCD01590673
• PubChem SID: 160989332
• PubChem CID: 701102

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: 25.893164 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 96%