3-amino-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 6606
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(cc(cc(c1)C(=O)O)N)C(F)(F)F
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
• InChIKey: WBTHOSZMTIPJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Amino-5-(trifluoromethyl)benzoic acid; 3-Amino-5-carboxybenzotrifluoride; 3-Carboxy-5-(trifluoromethyl)aniline; 3-Amino-5-(trifluoromethyl)benzoic acid 97%; 3-Amino-5-(trifluoromethyl)benzoic acid; 3-氨基-5-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 328-68-7
• EC Number: None
• MDL Number: MFCD00236641
• PubChem SID: 24880996; 160969913
• PubChem CID: 609556

CALCULATED PROPERTIES

• Acid pKa: 4.638303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.757174
• LogD (pH = 7.4): -1.0192386
• Log P: 1.6797513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.212273 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 146°C; 141-146 °C(lit.); 141-146°C; 142-146°C
• Hydrophobicity(logP): 2.043

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6F3NO2

DETAILS

Sigma Aldrich - 579513

Packaging
1 g in glass bottle