methyl 3-amino-5-(trifluoromethyl)benzoate

• ChemBase ID: 267745
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(c1cc(C(=O)OC)cc(c1)N)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h2-4H,13H2,1H3
• InChIKey: UOVPHHSFTNRQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-amino-5-(trifluoromethyl)benzoate
• Synonyms: methyl 3-amino-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 22235-25-2
• MDL Number: MFCD00625827
• PubChem SID: 164323655
• PubChem CID: 4026781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0255537
• LogD (pH = 7.4): 2.025644
• Log P: 2.0256453
• Molar Refractivity: 48.7574 cm^3
• Polarizability: 17.206516 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%; 95+%