tetrabromobenzene-1,4-diol

• ChemBase ID: 80099
• Molecular Formular: C6H2Br4O2
• Molecular Mass: 425.69488
• Monoisotopic Mass: 421.6788273
• SMILES: Brc1c(c(c(c(c1O)Br)Br)O)Br
• Canonical SMILES: Oc1c(Br)c(Br)c(c(c1Br)Br)O
• InChI: InChI=1S/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
• InChIKey: DTFQULSULHRJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabromobenzene-1,4-diol
• IUPAC Traditional name: 1,4-dihydroxytetrabromobenzene
• Synonyms: 2,3,5,6-tetrabromobenzene-1,4-diol; TETRABROMOCATECHOL; Tetrabromohydroquinone; 四溴代氢醌

Database IDs

• CAS Number: 2641-89-6; 488-47-1
• EC Number: 220-142-9; 207-678-9
• MDL Number: MFCD00013970
• Beilstein Number: 2051546
• PubChem SID: 24872888; 162067219
• PubChem CID: 75840

CALCULATED PROPERTIES

• Acid pKa: 5.686298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2240605
• LogD (pH = 7.4): 2.6425316
• Log P: 4.441126
• Molar Refractivity: 60.511 cm^3
• Polarizability: 24.164427 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193°C; 252-255 °C(lit.); ca 244°C

Safety Information

• RTECS: UX2430000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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%; 98+%
• Linear Formula: C6Br4-1,4-(OH)2

DETAILS

MP Biomedicals - 05218847

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 494224

Packaging
5 g in glass bottle