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

• ChemBase ID: 98379
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: FC(c1c(cccc1)C(N)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: WSMXFJGWNKBPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: amino[2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (±)-2-Amino-2-[2-(trifluoromethyl)phenyl]acetic acid; 2-(Trifluoromethyl)-DL-phenylglycine; 2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid; 2-(Trifluoromethyl)phenylglycine 97%; (±)-2-氨基-2-[2-(三氟甲基)苯基]乙酸; 2-(三氟甲基)-DL-苯基甘氨酸

Database IDs

• CAS Number: 240490-00-0
• MDL Number: MFCD02662403
• PubChem SID: 162084817; 24885699
• PubChem CID: 2777627

CALCULATED PROPERTIES

• Acid pKa: 1.5899523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59541154
• LogD (pH = 7.4): -0.61976576
• Log P: -0.5952879
• Molar Refractivity: 46.335 cm^3
• Polarizability: 17.340622 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): -0.812

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C9H8F3NO2