2,4,6-tribromo-3-methylphenol

• ChemBase ID: 138088
• Molecular Formular: C7H5Br3O
• Molecular Mass: 344.826
• Monoisotopic Mass: 341.78905078
• SMILES: Cc1c(cc(c(c1Br)O)Br)Br
• Canonical SMILES: Cc1c(Br)cc(c(c1Br)O)Br
• InChI: InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
• InChIKey: QKHROXOPRBWBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-3-methylphenol
• IUPAC Traditional name: tribromometacresol
• Synonyms: 2,4,6-Tribromo-3-methylphenol; 2,4,6-Tribromo-m-cresol; 2,4,6-Tribromo-3-methylphenol; 2,4,6-三溴-3-甲基苯酚

Database IDs

• CAS Number: 4619-74-3
• EC Number: 225-032-4
• MDL Number: MFCD00019976
• Beilstein Number: 1949974
• Merck Index: 149612
• PubChem SID: 24879543; 162232346
• PubChem CID: 20737

CALCULATED PROPERTIES

• Acid pKa: 6.5113306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.449307
• LogD (pH = 7.4): 3.57278
• Log P: 4.48936
• Molar Refractivity: 55.9485 cm^3
• Polarizability: 21.814651 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.5-85.5 °C(lit.); 81-83°C

Safety Information

• RTECS: GP3500000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98+%
• Linear Formula: Br3C6H(CH3)OH