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

• ChemBase ID: 93248
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: NC(c1ccc(cc1)OC(F)(F)F)C(=O)O
• Canonical SMILES: NC(c1ccc(cc1)OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: KBWQXEWTAXZMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: amino[4-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: Amino[4-(trifluoromethoxy)phenyl]acetic acid; 4-(Trifluoromethoxy)-DL-phenylglycine; 2-Amino-2-(4-trifluoromethoxyphenyl)acetic acid; 4-(Trifluoromethoxy)-DL-phenylglycine; 4-(三氟甲氧基)-DL-苯基甘氨酸

Database IDs

• CAS Number: 261952-24-3
• MDL Number: MFCD01631461
• PubChem SID: 162079933
• PubChem CID: 2777325

CALCULATED PROPERTIES

• Acid pKa: 1.4436489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.042415936
• LogD (pH = 7.4): -0.057952933
• Log P: -0.042345922
• Molar Refractivity: 43.4316 cm^3
• Polarizability: 18.137487 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 292°C subl.

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%