2-bromo-3,4,6-trichlorophenol

• ChemBase ID: 151115
• Molecular Formular: C6H2BrCl3O
• Molecular Mass: 276.34248
• Monoisotopic Mass: 273.83545972
• SMILES: c1c(c(c(c(c1Cl)Cl)Br)O)Cl
• Canonical SMILES: Oc1c(Cl)cc(c(c1Br)Cl)Cl
• InChI: InChI=1S/C6H2BrCl3O/c7-4-5(10)2(8)1-3(9)6(4)11/h1,11H
• InChIKey: IFXJBIXHNZHYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,6-trichlorophenol
• IUPAC Traditional name: 2-bromo-3,4,6-trichlorophenol
• Synonyms: 6-Bromo-2,4,5-trichlorophenol; 6-溴-2,4,5-三氯苯酚

Database IDs

• CAS Number: 4524-78-1
• MDL Number: MFCD03093915
• PubChem SID: 162245273; 24877832
• PubChem CID: 2769421

CALCULATED PROPERTIES

• Acid pKa: 5.523009
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9643798
• LogD (pH = 7.4): 2.5829563
• Log P: 4.250567
• Molar Refractivity: 50.0761 cm^3
• Polarizability: 19.836422 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: BrC6H(Cl)3OH

DETAILS

Sigma Aldrich - 531642

Packaging
1, 5 g in glass bottle