2,5-difluoro-4-nitrobenzaldehyde

• ChemBase ID: 43482
• Molecular Formular: C7H3F2NO3
• Molecular Mass: 187.1004264
• Monoisotopic Mass: 187.0080994
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)C=O)F
• Canonical SMILES: O=Cc1cc(F)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F2NO3/c8-5-2-7(10(12)13)6(9)1-4(5)3-11/h1-3H
• InChIKey: QMQRAEOCSNLDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-nitrobenzaldehyde
• IUPAC Traditional name: 2,5-difluoro-4-nitrobenzaldehyde
• Synonyms: 2,5-Difluoro-4-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD09909605
• PubChem SID: 162048245
• PubChem CID: 45588257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9111363
• LogD (pH = 7.4): 1.9111363
• Log P: 1.9111363
• Molar Refractivity: 40.3995 cm^3
• Polarizability: 13.847403 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53 °C; 51-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%