4-(trifluoroacetyl)benzoyl chloride

• ChemBase ID: 143094
• Molecular Formular: C9H4ClF3O2
• Molecular Mass: 236.5750696
• Monoisotopic Mass: 235.98519171
• SMILES: c1cc(ccc1C(=O)C(F)(F)F)C(=O)Cl
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C9H4ClF3O2/c10-8(15)6-3-1-5(2-4-6)7(14)9(11,12)13/h1-4H
• InChIKey: RBOMQQAMVJDXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetyl)benzoyl chloride
• IUPAC Traditional name: 4-(trifluoroacetyl)benzoyl chloride
• Synonyms: 4-(Trifluoroacetyl)benzoyl chloride

Database IDs

• CAS Number: 58808-60-9
• MDL Number: MFCD08447568
• Beilstein Number: 2728981
• PubChem SID: 162237317
• PubChem CID: 21263805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8541346
• LogD (pH = 7.4): 2.8541346
• Log P: 2.8541346
• Molar Refractivity: 48.5857 cm^3
• Polarizability: 17.435648 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120 °C; 248 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.0% (GC); 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C9H4ClF3O2