tetrafluoro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 12135
• Molecular Formular: C8F4O3
• Molecular Mass: 220.0774128
• Monoisotopic Mass: 219.97835674
• SMILES: Fc1c2c(c(c(c1F)F)F)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
• InChIKey: BJDDKZDZTHIIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: tetrafluorophthalic anhydride
• Synonyms: Tetrafluorophthalic anhydride; 3,4,5,6-Tetrafluorophthalic anhydride 98%; Tetrafluorophthalic anhydride; 四氟邻苯二甲酸酐

Database IDs

• CAS Number: 652-12-0
• EC Number: 211-485-5
• MDL Number: MFCD00039697
• PubChem SID: 160975442; 24860604
• PubChem CID: 69545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9933914
• LogD (pH = 7.4): 1.9933914
• Log P: 1.9933914
• Molar Refractivity: 38.2306 cm^3
• Polarizability: 13.698637 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-96°C; 94-96 °C(lit.); 94-96°C

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE; Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8F4O3

DETAILS

Sigma Aldrich - 339016

包装
1, 5 g in glass bottle