4-(2,4-difluorophenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 41655
• Molecular Formular: C13H7F2NO4
• Molecular Mass: 279.1957864
• Monoisotopic Mass: 279.03431415
• SMILES: c1c(cc(c(c1)Oc1ccc(cc1[N+](=O)[O-])C=O)F)F
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1F)F
• InChI: InChI=1S/C13H7F2NO4/c14-9-2-4-12(10(15)6-9)20-13-3-1-8(7-17)5-11(13)16(18)19/h1-7H
• InChIKey: RINTXUSUROIDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(2,4-difluorophenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(2,4-Difluorophenoxy)-3-nitrobenzenecarbaldehyde

Database IDs

• CAS Number: 173282-22-9
• MDL Number: MFCD00794806
• PubChem SID: 162046418
• PubChem CID: 1479482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4114234
• LogD (pH = 7.4): 3.4114234
• Log P: 3.4114234
• Molar Refractivity: 66.6403 cm^3
• Polarizability: 23.97366 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%