2-bromo-3-[(tert-butyldimethylsilyl)oxy]-6-hydroxybenzaldehyde

• ChemBase ID: 51152
• Molecular Formular: C13H19BrO3Si
• Molecular Mass: 331.27766
• Monoisotopic Mass: 330.028683
• SMILES: c1(c(c(O[Si](C(C)(C)C)(C)C)ccc1O)Br)C=O
• Canonical SMILES: O=Cc1c(O)ccc(c1Br)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C13H19BrO3Si/c1-13(2,3)18(4,5)17-11-7-6-10(16)9(8-15)12(11)14/h6-8,16H,1-5H3
• InChIKey: HCYCLKLRRFOJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-[(tert-butyldimethylsilyl)oxy]-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-3-[(tert-butyldimethylsilyl)oxy]-6-hydroxybenzaldehyde
• Synonyms: 2-Bromo-3-{[tert-butyl(dimethyl)silyl]oxy}-6-hydroxybenzenecarbaldehyde; (2-Bromo-3-formyl-4-hydroxyphenoxy)tert-butyldimethylsilane; 2-Bromo-3-[(tert-butyldimethylsilyl)oxy]-6-hydroxybenzaldehyde 95+%

Database IDs

• CAS Number: 347840-64-6
• MDL Number: MFCD16140269
• PubChem SID: 162055915
• PubChem CID: 49757501

CALCULATED PROPERTIES

• Acid pKa: 8.353693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.812194
• LogD (pH = 7.4): 4.7671137
• Log P: 4.8128
• Molar Refractivity: 74.0747 cm^3
• Polarizability: 30.318811 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46 °C; 44-46°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%