3-amino-2,5,6-trifluorobenzoic acid

• ChemBase ID: 6560
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(cc(c(c(c1F)C(=O)O)F)N)F
• Canonical SMILES: OC(=O)c1c(F)c(N)cc(c1F)F
• InChI: InChI=1S/C7H4F3NO2/c8-2-1-3(11)6(10)4(5(2)9)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: FXEMCOVVTSYFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,5,6-trifluorobenzoic acid
• IUPAC Traditional name: 3-amino-2,5,6-trifluorobenzoic acid
• Synonyms: 3-Amino-2,5,6-trifluorobenzoic acid; 3-Amino-2,5,6-trifluorobenzoic acid 98%; 3-Amino-2,5,6-trifluorobenzoic acid; 3-氨基-2,5,6-三氟苯甲酸

Database IDs

• CAS Number: 133622-65-8
• MDL Number: MFCD00075469
• PubChem SID: 160969867
• PubChem CID: 605648

CALCULATED PROPERTIES

• Acid pKa: 2.875106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3504847
• LogD (pH = 7.4): -2.2582319
• Log P: 1.2300086
• Molar Refractivity: 38.6638 cm^3
• Polarizability: 13.374535 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C(lit.); 175-180°C; 175-180°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 97%; 98%
• Linear Formula: H2NC6H(F)3CO2H