2-amino-3,4,5,6-tetrafluorobenzoic acid

• ChemBase ID: 99772
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: OC(=O)c1c(c(c(c(c1F)F)F)F)N
• Canonical SMILES: OC(=O)c1c(N)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h12H2,(H,13,14)
• InChIKey: CNSGPAMLXMBLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,4,5,6-tetrafluorobenzoic acid
• Synonyms: Tetrafluoroanthranilic acid; 2-Amino-3,4,5,6-tetrafluorobenzoic acid; 3,4,5,6-Tetrafluoroanthranilic acid; 2-Amino-3,4,5,6-tetrafluorobenzoic acid; 3,4,5,6-四氟邻氨基苯甲酸; 2-氨基-3,4,5,6-四氟苯甲酸

Database IDs

• CAS Number: 1765-42-0
• MDL Number: MFCD00077592
• PubChem SID: 162086020; 24863833
• PubChem CID: 688185

CALCULATED PROPERTIES

• Acid pKa: 3.3406396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.121514745
• LogD (pH = 7.4): -1.3944603
• Log P: 2.0227106
• Molar Refractivity: 38.8802 cm^3
• Polarizability: 13.348136 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC6F4CO2H

DETAILS

Sigma Aldrich - 381705

Packaging
1 g in glass bottle