4-(trifluoroacetyl)benzoic acid

• ChemBase ID: 9023
• Molecular Formular: C9H5F3O3
• Molecular Mass: 218.1294096
• Monoisotopic Mass: 218.01907868
• SMILES: c1c(ccc(c1)C(=O)O)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
• InChIKey: WLTZCRCZDLLXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetyl)benzoic acid
• IUPAC Traditional name: 4-(trifluoroacetyl)benzoic acid
• Synonyms: 1-(4-Carboxyphenyl)-2,2,2-trifluoroethan-1-one; 4'-Carboxy-2,2,2-trifluoroacetophenone; 4-(Trifluoroacetyl)benzoic acid 97+%; 4-(Trifluoroacetyl)benzoic acid; 4-Carboxy-alpha,alpha,alpha-trifluoroacetophenone; 4-(2,2,2-Trifluoroacetyl)benzoic acid; 4-(Trifluoroacetyl)benzoic acid; 4-(三氟乙酰基)苯甲酸

Database IDs

• CAS Number: 58808-59-6
• MDL Number: MFCD00052340
• Beilstein Number: 2728778
• PubChem SID: 160972330
• PubChem CID: 143579

CALCULATED PROPERTIES

• Acid pKa: 3.5964448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42201775
• LogD (pH = 7.4): -1.023472
• Log P: 2.3208048
• Molar Refractivity: 44.7272 cm^3
• Polarizability: 16.021433 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 177-179°C

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥97.0% (HPLC); 97+%; 98%
• Empirical Formula (Hill Notation): C9H5F3O3