4-fluorobenzoyl 4-fluorobenzoate

• ChemBase ID: 95511
• Molecular Formular: C14H8F2O3
• Molecular Mass: 262.2083264
• Monoisotopic Mass: 262.04415056
• SMILES: O(C(=O)c1ccc(cc1)F)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H8F2O3/c15-11-5-1-9(2-6-11)13(17)19-14(18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: BBLXFRIGTQYGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoyl 4-fluorobenzoate
• IUPAC Traditional name: 4-fluorobenzoyl 4-fluorobenzoate
• Synonyms: 4-fluorobenzene-1-carboxylic anhydride; 4-Fluorobenzoic anhydride; 4-氟苯酐

Database IDs

• CAS Number: 25569-77-1
• MDL Number: MFCD00425938
• PubChem SID: 162082160
• PubChem CID: 579438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0812335
• LogD (pH = 7.4): 4.0812335
• Log P: 4.0812335
• Molar Refractivity: 63.8558 cm^3
• Polarizability: 23.824356 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%