methyl 2-amino-4-(trifluoromethyl)benzoate

• ChemBase ID: 69149
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)N)OC
• Canonical SMILES: COC(=O)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: DZICUHOFOOPVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-amino-4-(trifluoromethyl)benzoate
• Synonyms: Methyl 2-amino-4-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 61500-87-6
• MDL Number: MFCD08543939
• PubChem SID: 162034878
• PubChem CID: 12601886

CALCULATED PROPERTIES

• Acid pKa: 18.477829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6756287
• LogD (pH = 7.4): 2.675645
• Log P: 2.6756454
• Molar Refractivity: 48.7574 cm^3
• Polarizability: 17.207506 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 3.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%