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

• ChemBase ID: 142314
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1cc(ccc1[C@@H](C(=O)O)N)C(F)(F)F
• Canonical SMILES: N[C@@H](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)/t7-/m0/s1
• InChIKey: FANMQHUKZBBELZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: (S)-amino[4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (S)-2-Amino-2-[4-(trifluoromethyl)phenyl]acetic acid; 4-(Trifluoromethyl)-L-phenylglycine; (S)-2-氨基-2-[4-(三氟甲基)苯基]乙酸; 4-(三氟甲基)-L-苯基甘氨酸

Database IDs

• CAS Number: 144789-75-3
• MDL Number: MFCD00236329
• PubChem SID: 162236544; 24850151
• PubChem CID: 1476637

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

Safety Information

• 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%
• Empirical Formula (Hill Notation): C9H8F3NO2

DETAILS

Sigma Aldrich - 16599

Packaging
1 g in poly tube