2-amino-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 99654
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: OC(=O)c1c(ccc(c1)C(F)(F)F)N
• Canonical SMILES: OC(=O)c1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,12H2,(H,13,14)
• InChIKey: GLCQUPLYYXSPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)benzoic acid
• Synonyms: 4-Amino-3-carboxybenzotrifluoride; 2-Carboxy-4-(trifluoromethyl)aniline; 2-Amino-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 83265-53-6
• MDL Number: MFCD01569537
• PubChem SID: 162085917
• PubChem CID: 10465535

CALCULATED PROPERTIES

• Acid pKa: 4.6193624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3467237
• LogD (pH = 7.4): -0.42221162
• Log P: 2.3297513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.213282 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177°C
• Hydrophobicity(logP): 2.424

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%