5-fluoro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 8433
• Molecular Formular: C8H3FO3
• Molecular Mass: 166.1060232
• Monoisotopic Mass: 166.00662218
• SMILES: O=C1OC(=O)c2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C8H3FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
• InChIKey: XVMKZAAFVWXIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-fluoro-2-benzofuran-1,3-dione
• Synonyms: 4-Fluorophthalic anhydride; 4-Fluorophthalic anhydride 97%; 4-Fluorophthalic anhydride; 4-Fluorobenzene-1,2-dicarboxylic anhydride; 5-Fluoroisobenzofuran-1,3-dione; 4-氟邻苯二甲酸酐

Database IDs

• CAS Number: 319-03-9
• MDL Number: MFCD00191363
• Beilstein Number: 131281
• PubChem SID: 160971740; 24883115
• PubChem CID: 67572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5652856
• LogD (pH = 7.4): 1.5652856
• Log P: 1.5652856
• Molar Refractivity: 37.5814 cm^3
• Polarizability: 13.900473 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-79°C; 74-79°C; 75-79 °C(lit.); 79°C
• Boiling Point: 147-149°C/20mm; 147-149°C/20mm
• Density: 1.5; 1.500

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE; Moisture Sensitive; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H3FO3

DETAILS

Sigma Aldrich - 641375

Packaging
5, 25 g in glass bottle