3-bromo-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6-fluoroaniline

• ChemBase ID: 65822
• Molecular Formular: C13H21BrFNOSi
• Molecular Mass: 334.2998432
• Monoisotopic Mass: 333.05598105
• SMILES: c1cc(c(c(c1Br)CO[Si](C)(C)C(C)(C)C)N)F
• Canonical SMILES: Brc1ccc(c(c1CO[Si](C(C)(C)C)(C)C)N)F
• InChI: InChI=1S/C13H21BrFNOSi/c1-13(2,3)18(4,5)17-8-9-10(14)6-7-11(15)12(9)16/h6-7H,8,16H2,1-5H3
• InChIKey: VESAPANHQOOZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6-fluoroaniline
• IUPAC Traditional name: 3-bromo-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6-fluoroaniline
• Synonyms: 3-Bromo-2-((tert-butyldimethylsilyloxy)-methyl)-6-fluoroaniline

Database IDs

• CAS Number: 1227958-00-0
• MDL Number: MFCD21648236
• PubChem SID: 162031561
• PubChem CID: 71299190

CALCULATED PROPERTIES

• Log P: 4.2229
• Molar Refractivity: 75.2616 cm^3
• Polarizability: 30.469673 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.900806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.222884
• LogD (pH = 7.4): 4.2229

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%