4-chloro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 69836
• Molecular Formular: C8H3ClO3
• Molecular Mass: 182.56062
• Monoisotopic Mass: 181.97707164
• SMILES: C1(=O)OC(=O)c2c(cccc12)Cl
• Canonical SMILES: O=C1OC(=O)c2c1c(Cl)ccc2
• InChI: InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
• InChIKey: UERPUZBSSSAZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 3-chlorophthalic anhydride
• Synonyms: 4-Chloroisobenzofuran-1,3-dione; 4-Chloro-2-benzofuran-1,3-dione; 4-Chloroisobenzofuran-1,3-dione; 3-Chlorophthalic anhydride

Database IDs

• CAS Number: 117-21-5
• MDL Number: MFCD00023107
• PubChem SID: 162035561
• PubChem CID: 67014
• Chemspider ID: 60370
• Wikipedia Title: 3-Chlorophthalic_anhydride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0266283
• LogD (pH = 7.4): 2.0266283
• Log P: 2.0266283
• Molar Refractivity: 42.1698 cm^3
• Polarizability: 16.070213 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~123 °C; 123-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%