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

• ChemBase ID: 88433
• Molecular Formular: C6Cl4O2
• Molecular Mass: 245.875
• Monoisotopic Mass: 243.86523996
• SMILES: ClC1=C(C(=O)C(=O)C(=C1Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorocyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: tetrachlorocyclohexa-3,5-diene-1,2-dione
• Synonyms: 3,4,5,6-Tetrachloro-1,2-benzoquinone; 3,4,5,6-Tetrachloro-o-benzoquinone; Tetrachloro-o-benzoquinone; TETRACHLORO-o-QUINONE; 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione; 3,4,5,6-Tetrachlorocyclohexa-3,5-diene-1,2-dione; o-Chloranil; Tetrachloro-1,2-benzoquinone; 邻四氯苯醌; 3,4,5,6-四氯-1,2-苯醌

Database IDs

• CAS Number: 2435-53-2
• EC Number: 219-424-4
• MDL Number: MFCD00001646
• Beilstein Number: 1309782
• PubChem SID: 162075391; 24900391
• PubChem CID: 73252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5799232
• LogD (pH = 7.4): 2.5799232
• Log P: 2.5799232
• Molar Refractivity: 50.194 cm^3
• Polarizability: 18.518835 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C; 126-129 °C(lit.); 126-129°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Ignition Residue: ~0.5%
• Linear Formula: C6Cl4(=O)2

DETAILS

Sigma Aldrich - T6601

Packaging
5 g in glass bottle

Sigma Aldrich - 23295

Other Notes
Reagent for the dehydrogenation of hydroaromatic compounds1