2-bromo-4-(2-methylbutan-2-yl)phenol

• ChemBase ID: 21892
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(cc(c(cc1)O)Br)C(CC)(C)C
• Canonical SMILES: CCC(c1ccc(c(c1)Br)O)(C)C
• InChI: InChI=1S/C11H15BrO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4H2,1-3H3
• InChIKey: LTEAOSLAFBPTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: 2-bromo-4-(2-methylbutan-2-yl)phenol
• Synonyms: 2-Bromo-4-(tert-pentyl)phenol

Database IDs

• MDL Number: MFCD09055133
• PubChem SID: 160985199
• PubChem CID: 16641281

CALCULATED PROPERTIES

• Acid pKa: 8.385159
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4274964
• LogD (pH = 7.4): 4.385583
• Log P: 4.428058
• Molar Refractivity: 58.9286 cm^3
• Polarizability: 22.793606 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false