tetrabromobenzene-1,2-diol

• ChemBase ID: 151084
• Molecular Formular: C6H2Br4O2
• Molecular Mass: 425.69488
• Monoisotopic Mass: 421.6788273
• SMILES: c1(c(c(c(c(c1Br)Br)Br)Br)O)O
• Canonical SMILES: Oc1c(O)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• InChIKey: OAUWOBSDSJNJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabromobenzene-1,2-diol
• IUPAC Traditional name: pyrocatechol, tetrabromo-
• Synonyms: Tetrabromopyrocatechol; Tetrabromocatechol; 四溴邻苯二酚; 四溴儿茶酚; 四溴邻儿茶酚

Database IDs

• CAS Number: 488-47-1
• EC Number: 207-678-9
• MDL Number: MFCD00002189
• Beilstein Number: 2051548
• PubChem SID: 24900227; 162245242
• PubChem CID: 61127

CALCULATED PROPERTIES

• Acid pKa: 6.263577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.372694
• LogD (pH = 7.4): 3.3192089
• Log P: 4.441126
• Molar Refractivity: 60.511 cm^3
• Polarizability: 24.158915 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(lit.); 189-193°C

Safety Information

• RTECS: UX2430000
• 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: 96%
• Linear Formula: C6Br4-1,2-(OH)2

DETAILS

Sigma Aldrich - T4803

Packaging
5 g in glass bottle