3-amino-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 19173
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(c1cc(c(cc1)C(F)(F)F)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,14)
• InChIKey: RVYKHFGOJJKVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(trifluoromethyl)benzoic acid
• Synonyms: 3-Amino-4-(trifluoromethyl)benzoic acid 98%; 3-Amino-4-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 125483-00-3; 4857-33-4
• MDL Number: MFCD07784307
• PubChem SID: 160982480
• PubChem CID: 642651

CALCULATED PROPERTIES

• Acid pKa: 4.7361226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8470901
• LogD (pH = 7.4): -0.93003297
• Log P: 1.6797513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.2129135 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C

Safety Information

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

Product Information

• Purity: 97%; 98%