2,6-dibromo-4-methylphenol

• ChemBase ID: 148128
• Molecular Formular: C7H6Br2O
• Molecular Mass: 265.92994
• Monoisotopic Mass: 263.87853881
• SMILES: Cc1cc(c(c(c1)Br)O)Br
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
• InChIKey: FIGPGTJKHFAYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-methylphenol
• IUPAC Traditional name: p-cresol, 2,6-dibromo-
• Synonyms: 2,6-Dibromo-4-methylphenol; 2,6-Dibromo-p-cresol; 2,6-二溴-4-甲基苯酚

Database IDs

• CAS Number: 2432-14-6
• EC Number: 219-404-5
• MDL Number: MFCD00002154
• Beilstein Number: 2045283
• PubChem SID: 24893842; 162242305
• PubChem CID: 17078

CALCULATED PROPERTIES

• Acid pKa: 7.1558785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7111888
• LogD (pH = 7.4): 3.286039
• Log P: 3.720607
• Molar Refractivity: 48.3257 cm^3
• Polarizability: 18.620483 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-50 °C(lit.); 49-50°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: GO7700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Br2C6H2(CH3)OH

DETAILS

Sigma Aldrich - D41708

Packaging
25, 100 g in glass bottle