3-(trifluoromethyl)benzoyl 3-(trifluoromethyl)benzoate

• ChemBase ID: 297209
• Molecular Formular: C16H8F6O3
• Molecular Mass: 362.2233392
• Monoisotopic Mass: 362.03776344
• SMILES: c1cc(cc(c1)C(F)(F)F)C(=O)OC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H8F6O3/c17-15(18,19)11-5-1-3-9(7-11)13(23)25-14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H
• InChIKey: BYLMYFXAIMTZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzoyl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: 3-(trifluoromethyl)benzoyl 3-(trifluoromethyl)benzoate
• Synonyms: 3-Trifluoromethylbenzoic anhydride; 3-三氟甲基苯甲酸酐

Database IDs

• CAS Number: 25753-15-5
• MDL Number: MFCD09757594
• PubChem SID: 180682740
• PubChem CID: 599431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5515265
• LogD (pH = 7.4): 5.5515265
• Log P: 5.5515265
• Molar Refractivity: 75.3704 cm^3
• Polarizability: 27.019331 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-78°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%