methyl 2-amino-5-(trifluoromethyl)benzoate

• ChemBase ID: 69799
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)N)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
• InChIKey: QGFUDNJZHZNPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-(trifluoromethyl)benzoate
• Synonyms: Methyl2-aMino-5-(trifluoroMethyl)benzoate; Methyl 2-amino-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 117324-58-0
• MDL Number: MFCD08234902
• PubChem SID: 162035524
• PubChem CID: 14233808

CALCULATED PROPERTIES

• Acid pKa: 19.11557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6756048
• LogD (pH = 7.4): 2.6756449
• Log P: 2.6756454
• Molar Refractivity: 48.7574 cm^3
• Polarizability: 17.207556 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%