2-bromo-4-tert-butylphenol

• ChemBase ID: 21818
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(cc(c(cc1)O)Br)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
• InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butylphenol
• IUPAC Traditional name: 2-bromo-4-tert-butylphenol
• Synonyms: 2-Bromo-4-tert-butylphenol; 2-Bromo-4-(tert-butyl)phenol

Database IDs

• CAS Number: 2198-66-5
• MDL Number: MFCD02682891
• PubChem SID: 160985125
• PubChem CID: 75147

CALCULATED PROPERTIES

• Acid pKa: 8.396463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.982942
• LogD (pH = 7.4): 3.9420538
• Log P: 3.9834893
• Molar Refractivity: 54.3276 cm^3
• Polarizability: 20.969627 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%