2,3,5,6-tetrabromo-4-methylphenol

• ChemBase ID: 8033
• Molecular Formular: C7H4Br4O
• Molecular Mass: 423.72206
• Monoisotopic Mass: 419.69956275
• SMILES: c1(c(c(c(c(c1Br)O)Br)Br)C)Br
• Canonical SMILES: Cc1c(Br)c(Br)c(c(c1Br)Br)O
• InChI: InChI=1S/C7H4Br4O/c1-2-3(8)5(10)7(12)6(11)4(2)9/h12H,1H3
• InChIKey: OMVMKSWFUQZIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrabromo-4-methylphenol
• IUPAC Traditional name: 2,3,5,6-tetrabromo-4-methylphenol
• Synonyms: 2,3,5,6-Tetrabromo-4-methylphenol

Database IDs

• CAS Number: 37721-75-8
• MDL Number: MFCD00060318
• PubChem SID: 160971340
• PubChem CID: 458139

CALCULATED PROPERTIES

• Acid pKa: 5.9540997
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.128513
• LogD (pH = 7.4): 3.883861
• Log P: 5.2581124
• Molar Refractivity: 63.5713 cm^3
• Polarizability: 25.063547 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, CORROSIVE
• TSCA Listed: false