2-{[3-(trifluoromethyl)phenyl]amino}(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 157635
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 287.18583863
• Monoisotopic Mass: 287.08649225
• SMILES: c1cc(cc(c1)N[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/i1+1,2+1,6+1,7+1,11+1,12+1
• InChIKey: LPEPZBJOKDYZAD-GKGUUKCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]amino}(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-(3-Trifluoromethylphenylamino)benzoic-13C6 acid; Flufenamic acid-(benzoic ring-13C6)

Database IDs

• MDL Number: MFCD20036276
• PubChem SID: 162251772
• PubChem CID: 71312568

CALCULATED PROPERTIES

• Acid pKa: 3.8783112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6219354
• LogD (pH = 7.4): 2.0239105
• Log P: 5.248603
• Molar Refractivity: 67.7741 cm^3
• Polarizability: 24.517488 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C8H10F3NO2

DETAILS

Sigma Aldrich - 35363

Legal Information
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