2,4,6-tribromophenol

• ChemBase ID: 2156
• Molecular Formular: C6H3Br3O
• Molecular Mass: 330.79942
• Monoisotopic Mass: 327.77340072
• SMILES: Oc1c(Br)cc(Br)cc1Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: BSWWXRFVMJHFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenol
• IUPAC Traditional name: 2,4,6-tribromophenol
• Synonyms: Tribromophenol; 2,4,6-TBP; TBP; 2,4,6-Tribromophenol; 2,4,6-Tribromophenol; 2,4,6-三溴苯酚

Database IDs

• CAS Number: 118-79-6
• EC Number: 204-278-6
• MDL Number: MFCD00002150
• Beilstein Number: 776920
• Merck Index: 149613
• PubChem SID: 24889402; 24848344; 24862806; 24867789; 46508747; 160965610
• PubChem CID: 1483
• CHEMBL: 220087
• Chemspider ID: 1438
• DrugBank ID: DB02417
• KEGG ID: C14454
• Wikipedia Title: 2,4,6-Tribromophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.340604
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9178724
• LogD (pH = 7.4): 2.9175522
• Log P: 3.9759383
• Molar Refractivity: 50.9073 cm^3
• Polarizability: 20.131115 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.2
• LOG S: -3.78
• Solubility (Water): 5.45e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.07 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Slightly soluble; 59-61 mg/L in water
• Apperance: White needles or prisms
• Melting Point: 86-92°C; 89°C; 90-94 °C; 90-94 °C(lit.); 95.5 °C
• Boiling Point: 244 °C; 286 °C; 282°C; 282-290 °C/746 mmHg(lit.); 282-290°C subl.
• Density: 2.55 g/ml; 2.550
• Vapor Density: 11.4 (vs air)
• Hydrophobicity(logP): 4.13 [HANSCH,C ET AL. (1995)]

Safety Information

• RTECS: SN1225000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/22-36/37/38-51/53; 22-36/37/38; R:22-58
• Safety Statements: 26-36; 26-36/37-61; S:36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• LD50: 2000 mg/kg (rat, oral)
• GHS Hazard statements: H301-H332-H315-H319-H335-H411-H401; H302-H315-H319-H332-H335; H302-H315-H319-H335
• 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, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Linear Formula: Br3C6H2OH

DETAILS

MP Biomedicals - 05219147

MP Biomedicals Rare Chemical collection

DrugBank - DB02417

Drug information: experimental

Sigma Aldrich - 137715

Packaging
5, 100, 500 g in glass bottle