tetrabromocyclohexa-3,5-diene-1,2-dione

• ChemBase ID: 109497
• Molecular Formular: C6Br4O2
• Molecular Mass: 423.679
• Monoisotopic Mass: 419.66317724
• SMILES: BrC1=C(Br)C(=O)C(=O)C(=C1Br)Br
• Canonical SMILES: BrC1=C(Br)C(=O)C(=O)C(=C1Br)Br
• InChI: InChI=1S/C6Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: DXKHBLYQXDEINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabromocyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: tetrabromocyclohexa-3,5-diene-1,2-dione
• Synonyms: BROMANIL; o-Bromanil; Tetrabromo-1,2-benzoquinone; 邻四溴对苯醌; 四溴邻苯醌

Database IDs

• CAS Number: 2435-54-3
• EC Number: 219-426-5
• MDL Number: MFCD00001645
• PubChem SID: 162095262
• PubChem CID: 75521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.238755
• LogD (pH = 7.4): 3.238755
• Log P: 3.238755
• Molar Refractivity: 61.466 cm^3
• Polarizability: 23.190092 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6Br4(=O)2

DETAILS

MP Biomedicals - 05211308

MP Biomedicals Rare Chemical collection