4-bromo-2,6-bis(2H3)methyl(2H2)phenol

• ChemBase ID: 162862
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1c(c(c(cc1Br)C)O)C
• Canonical SMILES: Brc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: ZLVFYUORUHNMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-bis(^2H₃)methyl(^2H₂)phenol
• IUPAC Traditional name: 4-bromo-2,6-bis(^2H₃)methyl(^2H₂)phenol
• Synonyms: 4-Bromo-2,6-xylenol-d8; 2,6-Dimethyl-4-bromophenol-d8; NSC 63922-d8; 4-Bromo-2,6-dimethylphenol-d8

Database IDs

• PubChem SID: 162256997
• PubChem CID: 57661764

CALCULATED PROPERTIES

• Acid pKa: 9.82007
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4652553
• LogD (pH = 7.4): 3.4636369
• Log P: 3.465276
• Molar Refractivity: 45.7441 cm^3
• Polarizability: 17.407578 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow-Oil Solid