2-(4-chloro-3-fluorophenoxy)benzaldehyde

• ChemBase ID: 40501
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: c1(cc(Oc2c(C=O)cccc2)ccc1Cl)F
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H8ClFO2/c14-11-6-5-10(7-12(11)15)17-13-4-2-1-3-9(13)8-16/h1-8H
• InChIKey: WUTZVNSXFOPKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenoxy)benzaldehyde
• Synonyms: 2-(4-Chloro-3-fluorophenoxy)benzenecarbaldehyde

Database IDs

• MDL Number: MFCD01568894
• PubChem SID: 162045264
• PubChem CID: 1490867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.932782
• LogD (pH = 7.4): 3.932782
• Log P: 3.932782
• Molar Refractivity: 63.904 cm^3
• Polarizability: 24.136717 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%