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

• ChemBase ID: 8432
• Molecular Formular: C8H3FO3
• Molecular Mass: 166.1060232
• Monoisotopic Mass: 166.00662218
• SMILES: O=C1OC(=O)c2c1cccc2F
• Canonical SMILES: O=C1OC(=O)c2c1c(F)ccc2
• InChI: InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
• InChIKey: WWJAZKZLSDRAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-fluoro-2-benzofuran-1,3-dione
• Synonyms: 3-Fluorophthalic anhydride; 4-Fluoro-2-benzofuran-1,3-dione; 3-Fluorophthalic anhydride 98%; 3-Fluorophthalic anhydride; 3-氟邻苯二甲酸酐

Database IDs

• CAS Number: 652-39-1
• EC Number: 211-491-8
• MDL Number: MFCD00039696
• Beilstein Number: 1283580
• PubChem SID: 24870433; 160971739
• PubChem CID: 69551

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: 13.902299 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C; 158-161 °C(lit.); 158-161°C; 158-163°C

Safety Information

• Storage Warning: Irritant; IRRITANT, MOISTURE SENSITIVE; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-24-26-37-45; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H334-H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H3FO3

DETAILS

Apollo Scientific Ltd - PC4179N

Useful for the synthesis & bioactivity of photoaffinity labelof the plant growth regulator 1-(3-chlorophthalimido)cyclo-hexanecarboxamide: J.Agric.Food Chem., 39,554, (1991)

Sigma Aldrich - 467707

Application
Used in the preparation of substituted benzamides with potential neuroleptic activity.1
Packaging
1, 5, 25 g in glass bottle