4-bromo-2,3-difluorobenzaldehyde

• ChemBase ID: 100559
• Molecular Formular: C7H3BrF2O
• Molecular Mass: 220.9989264
• Monoisotopic Mass: 219.93353316
• SMILES: O=Cc1c(c(c(cc1)Br)F)F
• Canonical SMILES: O=Cc1ccc(c(c1F)F)Br
• InChI: InChI=1S/C7H3BrF2O/c8-5-2-1-4(3-11)6(9)7(5)10/h1-3H
• InChIKey: IMOLPSNRLZLWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-difluorobenzaldehyde
• IUPAC Traditional name: 4-bromo-2,3-difluorobenzaldehyde
• Synonyms: 1-Bromo-2,3-difluoro-4-formylbenzene; 4-Bromo-2,3-difluorobenzaldehyde 99%; 4-Bromo-2,3-difluorobenzaldehyde

Database IDs

• CAS Number: 644985-24-0
• MDL Number: MFCD09258953
• PubChem SID: 162087023
• PubChem CID: 26986390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7399046
• LogD (pH = 7.4): 2.7399046
• Log P: 2.7399046
• Molar Refractivity: 40.6976 cm^3
• Polarizability: 14.8527775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%