4-amino-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 13738
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(cc(c(c1)C(=O)O)C(F)(F)F)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3H,12H2,(H,13,14)
• InChIKey: AMVHEVZYTGHASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-amino-2-(trifluoromethyl)benzoic acid
• Synonyms: 4-Amino-2-trifluoromethylbenzoic acid; 4-Amino-2-(trifluoromethyl)benzoic acid; 5-Amino-2-carboxybenzotrifluoride; 4-Amino-2-(trifluoromethyl)benzoic acid 99%; 4-Amino-2-(trifluoromethyl)benzoic acid; 4-氨基-2-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 393-06-6
• MDL Number: MFCD03407959
• PubChem SID: 160977045
• PubChem CID: 3836325

CALCULATED PROPERTIES

• Acid pKa: 3.8400342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.013019425
• LogD (pH = 7.4): -1.5778342
• Log P: 1.6797513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.212617 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186°C
• Hydrophobicity(logP): 1.394

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 97+%