4-(trifluoromethyl)benzoic acid

• ChemBase ID: 135745
• Molecular Formular: C8H5F3O2
• Molecular Mass: 191.11196444
• Monoisotopic Mass: 191.0275189
• SMILES: c1cc(ccc1[13C](=O)O)C(F)(F)F
• Canonical SMILES: O[13C](=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)/i7+1
• InChIKey: SWKPKONEIZGROQ-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-trifluoromethylbenzoic acid
• Synonyms: α,α,α-Trifluoro-p-toluic-carboxy-13C acid; 4-(Trifluoromethyl)benzoic acid-α-13C; 4-(三氟甲基)苯甲酸-α-13C

Database IDs

• CAS Number: 698999-46-1
• MDL Number: MFCD08702905
• PubChem SID: 162230018
• PubChem CID: 66995355

CALCULATED PROPERTIES

• Acid pKa: 4.0487056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0458971
• LogD (pH = 7.4): -0.6217935
• Log P: 2.5086772
• Molar Refractivity: 39.2879 cm^3
• Polarizability: 14.031501 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 191.11 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H5F3O2

DETAILS

Sigma Aldrich - 633224

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.