2-amino-2-[3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 39795
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1ccc(cc1C(C(=O)O)N)C(F)(F)F
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: SRHNOGZIXICHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: amino[3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Amino-2-[3-(trifluoromethyl)phenyl]acetic acid; 3-(Trifluoromethyl)phenylglycine 97%; 2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid; Benzeneacetic acid, α-amino-3-(trifluoromethyl); (±)-2-Amino-2-[3-(trifluoromethyl)phenyl]acetic acid; 3-(Trifluoromethyl)-DL-phenylglycine; Amino-(3-trifluoromethyl-phenyl)-acetic acid; (±)-2-氨基-2-[3-(三氟甲基)苯基]乙酸; 3-(三氟甲基)-DL-苯基甘氨酸

Database IDs

• CAS Number: 242475-26-9
• MDL Number: MFCD02662404
• PubChem SID: 161003102; 24878155
• PubChem CID: 2777629

CALCULATED PROPERTIES

• Acid pKa: 1.584948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59552264
• LogD (pH = 7.4): -0.61345184
• Log P: -0.5954571
• 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: 192 - 194°C
• Hydrophobicity(logP): -0.812

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: >95%; ≥98.0%; 95%; 95+%; 97%; min 98%
• Empirical Formula (Hill Notation): C9H8F3NO2

DETAILS

Sigma Aldrich - 53636

Packaging
500 mg in poly tube