4,7-dichloro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 146672
• Molecular Formular: C8H2Cl2O3
• Molecular Mass: 217.00568
• Monoisotopic Mass: 215.93809928
• SMILES: c1cc(c2c(c1Cl)C(=O)OC2=O)Cl
• Canonical SMILES: O=C1OC(=O)c2c1c(Cl)ccc2Cl
• InChI: InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
• InChIKey: HEGLMCPFDADCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4,7-dichloro-2-benzofuran-1,3-dione
• Synonyms: 3,6-Dichlorophthalic anhydride; 3,6-二氯苯二甲酸酐

Database IDs

• CAS Number: 4466-59-5
• EC Number: 224-733-2
• MDL Number: MFCD00042786
• Beilstein Number: 164697
• PubChem SID: 24862315; 24862113; 162240865
• PubChem CID: 78218

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: 18.058464 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.); 189-194 °C

Safety Information

• 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

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H2Cl2O3

DETAILS

Sigma Aldrich - 359858

Packaging
1 g in glass bottle
500 mg in glass bottle