2,4,6-tribromobenzene-1,3-diol

• ChemBase ID: 150616
• Molecular Formular: C6H3Br3O2
• Molecular Mass: 346.79882
• Monoisotopic Mass: 343.76831534
• SMILES: c1c(c(c(c(c1Br)O)Br)O)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
• InChIKey: YADZSMVDNYXOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromobenzene-1,3-diol
• IUPAC Traditional name: 2,4,6-tribromoresorcinol
• Synonyms: 2,4,6-Tribromoresorcinol; 2,4,6-三溴间苯二酚

Database IDs

• CAS Number: 2437-49-2
• EC Number: 219-442-2
• MDL Number: MFCD00009717
• PubChem SID: 162244777; 24854751
• PubChem CID: 17094

CALCULATED PROPERTIES

• Acid pKa: 6.111987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5776
• LogD (pH = 7.4): 2.2176762
• Log P: 3.672373
• Molar Refractivity: 52.8882 cm^3
• Polarizability: 20.892395 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.); 114-116°C

Safety Information

• RTECS: VH3500000
• 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: Br3C6H-1,3-(OH)2

DETAILS

Sigma Aldrich - 245690

Packaging
5 g in glass bottle