5,6-dichloro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 84006
• Molecular Formular: C8H2Cl2O3
• Molecular Mass: 217.00568
• Monoisotopic Mass: 215.93809928
• SMILES: O1C(=O)c2c(cc(c(c2)Cl)Cl)C1=O
• Canonical SMILES: O=C1OC(=O)c2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H
• InChIKey: ULSOWUBMELTORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5,6-dichloro-2-benzofuran-1,3-dione
• Synonyms: 5,6-Dichloroisobenzofuran-1,3-dione; 4,5-Dichlorophthalic anhydride; 5,6-dichloro-1,3-dihydroisobenzofuran-1,3-dione; 4,5-二氯苯二甲酸酐

Database IDs

• CAS Number: 942-06-3
• EC Number: 213-386-2
• MDL Number: MFCD00075034
• PubChem SID: 24860254; 162071122
• PubChem CID: 70334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.630673
• LogD (pH = 7.4): 2.630673
• Log P: 2.630673
• Molar Refractivity: 46.9746 cm^3
• Polarizability: 18.060589 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °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+%; 98%
• Empirical Formula (Hill Notation): C8H2Cl2O3

DETAILS

Sigma Aldrich - 334723

Packaging
5, 25 g in glass bottle