2-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase ID: 88135
• Molecular Formular: C14H21BrO
• Molecular Mass: 285.21994
• Monoisotopic Mass: 284.07757729
• SMILES: Oc1ccc(cc1Br)C(CC(C)(C)C)(C)C
• Canonical SMILES: Oc1ccc(cc1Br)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C14H21BrO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3
• InChIKey: CZNHJPFJMLYYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC Traditional name: 2-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
• Synonyms: 2-Bromo-4-(1,1,3,3-tetramethylbut-1-yl)phenol; 2-Bromo-4-(tert-octyl)phenol; 2-Bromo-4-(2,4,4-trimethylpent-2-yl)phenol

Database IDs

• CAS Number: 57835-35-5
• MDL Number: MFCD09907053
• PubChem SID: 162075167
• PubChem CID: 534778

CALCULATED PROPERTIES

• Acid pKa: 8.381789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.459127
• LogD (pH = 7.4): 5.416903
• Log P: 5.459693
• Molar Refractivity: 72.5533 cm^3
• Polarizability: 28.28082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive