3-bromo-2-fluorobenzaldehyde

• ChemBase ID: 42762
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: c1(c(C=O)cccc1Br)F
• Canonical SMILES: O=Cc1cccc(c1F)Br
• InChI: InChI=1S/C7H4BrFO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
• InChIKey: OUAZPCKRSSEQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorobenzaldehyde
• IUPAC Traditional name: 3-bromo-2-fluorobenzaldehyde
• Synonyms: 3-Bromo-2-fluorobenzaldehyde; 3-Bromo-2-fluorobenzenecarbaldehyde

Database IDs

• CAS Number: 149947-15-9
• MDL Number: MFCD09027089
• PubChem SID: 162047525
• PubChem CID: 22019361

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• Molar Refractivity: 40.4812 cm^3
• Polarizability: 14.928092 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46°C; 43 - 46 °C; 43-46°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%