2,4-dibromo-6-methyl-3-(propan-2-yl)phenol

• ChemBase ID: 41904
• Molecular Formular: C10H12Br2O
• Molecular Mass: 308.00968
• Monoisotopic Mass: 305.925489
• SMILES: c1(c(c(cc(c1O)C)Br)C(C)C)Br
• Canonical SMILES: CC(c1c(Br)cc(c(c1Br)O)C)C
• InChI: InChI=1S/C10H12Br2O/c1-5(2)8-7(11)4-6(3)10(13)9(8)12/h4-5,13H,1-3H3
• InChIKey: RNTABDMPJXRYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-methyl-3-(propan-2-yl)phenol
• IUPAC Traditional name: 2,4-dibromo-3-isopropyl-6-methylphenol; 2,4-dibromo-6-methyl-3-(propan-2-yl)phenol
• Synonyms: 2,4-Dibromo-3-isopropyl-6-methylbenzenol

Database IDs

• CAS Number: 70454-10-3
• MDL Number: MFCD02571954
• PubChem SID: 162046667
• PubChem CID: 2764175

CALCULATED PROPERTIES

• Acid pKa: 8.179178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.964714
• LogD (pH = 7.4): 4.8992715
• Log P: 4.965616
• Molar Refractivity: 62.5165 cm^3
• Polarizability: 23.90307 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%