3-bromo-5-tert-butyl-2-fluorobenzaldehyde

• ChemBase ID: 292009
• Molecular Formular: C11H12BrFO
• Molecular Mass: 259.1147832
• Monoisotopic Mass: 258.00555522
• SMILES: O=Cc1cc(C(C)(C)C)cc(Br)c1F
• Canonical SMILES: O=Cc1cc(cc(c1F)Br)C(C)(C)C
• InChI: InChI=1S/C11H12BrFO/c1-11(2,3)8-4-7(6-14)10(13)9(12)5-8/h4-6H,1-3H3
• InChIKey: FHFXKRYZYONFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-tert-butyl-2-fluorobenzaldehyde
• IUPAC Traditional name: 3-bromo-5-tert-butyl-2-fluorobenzaldehyde
• Synonyms: 3-Bromo-5-(tert-butyl)-2-fluorobenzaldehyde

Database IDs

• CAS Number: 1291487-24-5
• MDL Number: MFCD18837609
• PubChem SID: 180677540
• PubChem CID: 54758734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.142259
• LogD (pH = 7.4): 4.142259
• Log P: 4.142259
• Molar Refractivity: 59.1471 cm^3
• Polarizability: 22.047709 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%