pentabromophenol

• ChemBase ID: 2866
• Molecular Formular: C6HBr5O
• Molecular Mass: 488.59154
• Monoisotopic Mass: 483.59442465
• SMILES: Oc1c(Br)c(Br)c(Br)c(Br)c1Br
• Canonical SMILES: Brc1c(O)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: SVHOVVJFOWGYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentabromophenol
• IUPAC Traditional name: pentabromophenol
• Synonyms: Pentabromophenol; Pentabromophenol; 五溴苯酚

Database IDs

• CAS Number: 608-71-9
• EC Number: 210-167-3
• MDL Number: MFCD00002147
• PubChem SID: 46507941; 24898221; 160966313
• PubChem CID: 11852

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0135994
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9159646
• LogD (pH = 7.4): 3.6225395
• Log P: 5.5134435
• Molar Refractivity: 66.1529 cm^3
• Polarizability: 26.684658 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.3
• LOG S: -5.38
• Solubility (Water): 2.06e-03 g/l

PROPERTIES

Physical Property

• Melting Point: 223-226 °C(lit.)

Safety Information

• RTECS: SM6125000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38-50/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%
• Linear Formula: C6Br5OH

DETAILS

MP Biomedicals - 05217659

MP Biomedicals Rare Chemical collection

DrugBank - DB03167

Drug information: experimental

Sigma Aldrich - P1608

Packaging
25, 100 g in glass bottle