methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride

• ChemBase ID: 43513
• Molecular Formular: C10H11ClF3NO2
• Molecular Mass: 269.6480496
• Monoisotopic Mass: 269.04304094
• SMILES: c1c(ccc(c1)C(C(=O)OC)N)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C10H10F3NO2.ClH/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8H,14H2,1H3;1H
• InChIKey: OJQJUZZRIPUIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride
• Synonyms: Methyl amino[4-(trifluoromethyl)phenyl]acetate hydrochloride; 4-(Trifluoromethyl)-DL-phenylglycine methyl ester hydrochloride; methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride; Methyl 2-amino-2-[4-(trifluoromethyl)phenyl]-acetate hydrochloride

Database IDs

• CAS Number: 390815-48-2
• MDL Number: MFCD08689677
• PubChem SID: 162048276
• PubChem CID: 18526119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63750285
• LogD (pH = 7.4): 1.7415
• Log P: 1.8126963
• Molar Refractivity: 51.1041 cm^3
• Polarizability: 19.355368 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 179 °C; 176-179°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%