2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 9251
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1c(ccc(c1)C(C(=O)O)N)C(F)(F)F
• Canonical SMILES: NC(c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: FANMQHUKZBBELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: amino[4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Amino-2-[4-(trifluoromethyl)phenyl]acetic acid; 2-Amino-2-[4-(trifluoromethyl)phenyl]acetic acid; 4-(Trifluoromethyl)phenylglycine 97%; Amino-(4-trifluoromethyl-phenyl)-acetic acid

Database IDs

• CAS Number: 142012-65-5
• MDL Number: MFCD00665333
• PubChem SID: 160972558
• PubChem CID: 2777632

CALCULATED PROPERTIES

• Acid pKa: 1.5824695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5955604
• LogD (pH = 7.4): -0.61128527
• Log P: -0.59551436
• Molar Refractivity: 46.335 cm^3
• Polarizability: 17.340616 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 269 °C
• Hydrophobicity(logP): -0.812

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%