4-(2-chloro-4-nitrophenoxy)-3-fluorobenzaldehyde

• ChemBase ID: 274704
• Molecular Formular: C13H7ClFNO4
• Molecular Mass: 295.6503832
• Monoisotopic Mass: 295.00476361
• SMILES: [N+](=O)(c1cc(c(Oc2c(cc(C=O)cc2)F)cc1)Cl)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)F)Oc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClFNO4/c14-10-6-9(16(18)19)2-4-12(10)20-13-3-1-8(7-17)5-11(13)15/h1-7H
• InChIKey: XIGDEDHEOAOOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-nitrophenoxy)-3-fluorobenzaldehyde
• IUPAC Traditional name: 4-(2-chloro-4-nitrophenoxy)-3-fluorobenzaldehyde
• Synonyms: 4-(2-chloro-4-nitrophenoxy)-3-fluorobenzaldehyde

Database IDs

• MDL Number: MFCD18838955
• PubChem SID: 164330614
• PubChem CID: 53526822

CALCULATED PROPERTIES

• Molar Refractivity: 71.2287 cm^3
• Polarizability: 26.146616 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8727663
• LogD (pH = 7.4): 3.8727663
• Log P: 3.8727663

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%