2,6-dichlorocyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 90323
• Molecular Formular: C6H2Cl2O2
• Molecular Mass: 176.98488
• Monoisotopic Mass: 175.94318466
• SMILES: O=C1C=C(C(=O)C(=C1)Cl)Cl
• Canonical SMILES: O=C1C=C(Cl)C(=O)C(=C1)Cl
• InChI: InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
• InChIKey: JCARTGJGWCGSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorocyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,6-dichlorobenzoquinone
• Synonyms: 2,6-Dichloro-1,4-benzoquinone; 2,6-Dichlorocyclohexa-2,5-diene-1,4-dione; 2,6-Dichloro-1,4-benzoquinone; 2,6-二氯-1,4-苯醌

Database IDs

• CAS Number: 697-91-6
• EC Number: 211-810-0
• MDL Number: MFCD00037159
• PubChem SID: 162077143; 24867060
• PubChem CID: 12771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8020184
• LogD (pH = 7.4): 1.8020184
• Log P: 1.8020184
• Molar Refractivity: 40.6114 cm^3
• Polarizability: 14.583988 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.); 122-124°C; 122-124°C°C

Safety Information

• Storage Warning: Irritant
• RTECS: DK4000000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H2Cl2O2

DETAILS

Sigma Aldrich - 431982

Packaging
5 g in glass bottle