2-chlorocyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 151480
• Molecular Formular: C6H3ClO2
• Molecular Mass: 142.53982
• Monoisotopic Mass: 141.98215702
• SMILES: C1=CC(=O)C(=CC1=O)Cl
• Canonical SMILES: O=C1C=CC(=O)C(=C1)Cl
• InChI: InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: WOGWYSWDBYCVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-chlorocyclohexa-2,5-diene-1,4-dione
• Synonyms: 2-Chloro-1,4-benzoquinone; 2-氯-1,4-苯醌

Database IDs

• CAS Number: 695-99-8
• MDL Number: MFCD00075260
• PubChem SID: 162245633; 24861155
• PubChem CID: 69671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4130661
• LogD (pH = 7.4): 1.4130661
• Log P: 1.4130661
• Molar Refractivity: 35.8201 cm^3
• Polarizability: 12.64012 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• 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: 95%
• Empirical Formula (Hill Notation): C6H3ClO2

DETAILS

Sigma Aldrich - 343382

Packaging
5 g in glass bottle