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

• ChemBase ID: 53003
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: C(=O)(C(c1c(cccc1)OC(F)(F)F)N)O
• Canonical SMILES: OC(=O)C(c1ccccc1OC(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)16-6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: OCEJACWMGCIPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: amino[2-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: Amino-(2-trifluoromethoxy-phenyl)-acetic acid; 2-amino-2-[2-(trifluoromethoxy)phenyl]acetic acid

Database IDs

• CAS Number: 1101781-50-3
• MDL Number: MFCD07371767
• PubChem SID: 162057766
• PubChem CID: 24707648

CALCULATED PROPERTIES

• Acid pKa: 1.4576677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.042107116
• LogD (pH = 7.4): -0.09073103
• Log P: -0.041725695
• Molar Refractivity: 43.4316 cm^3
• Polarizability: 18.13775 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%