4-chloro-2,5-difluorobenzaldehyde

• ChemBase ID: 69236
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: C(=O)c1c(cc(c(c1)F)Cl)F
• Canonical SMILES: O=Cc1cc(F)c(cc1F)Cl
• InChI: InChI=1S/C7H3ClF2O/c8-5-2-6(9)4(3-11)1-7(5)10/h1-3H
• InChIKey: XPZYVMBPIANKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-difluorobenzaldehyde
• IUPAC Traditional name: 4-chloro-2,5-difluorobenzaldehyde
• Synonyms: 4-Chloro-2,5-difluorobenzaldehyde

Database IDs

• CAS Number: 879093-02-4
• MDL Number: MFCD07782051
• PubChem SID: 162034964
• PubChem CID: 18991142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5751967
• LogD (pH = 7.4): 2.5751967
• Log P: 2.5751967
• Molar Refractivity: 37.8796 cm^3
• Polarizability: 13.729856 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%