2-amino-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 18785
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)N)O
• Canonical SMILES: OC(=O)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)
• InChIKey: NQTLZJODEOHALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Amino-4-trifluoromethylbenzoic acid; 2-Amino-4-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 402-13-1
• MDL Number: MFCD00519334
• PubChem SID: 160982092
• PubChem CID: 67869

CALCULATED PROPERTIES

• Acid pKa: 4.7138424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.461866
• LogD (pH = 7.4): -0.3136779
• Log P: 2.3297513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.213233 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C; 175-176°C
• Hydrophobicity(logP): 2.424

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 96+%; 97%