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

• ChemBase ID: 10598
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: c1(c(c(c(c(c1F)C(=O)O)F)F)N)F
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
• InChIKey: WTNSXWSOTDBWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 4-amino-2,3,5,6-tetrafluorobenzoic acid
• Synonyms: 4-Amino-2,3,5,6-tetrafluorobenzoic acid; 4-Amino-2,3,5,6-tetrafluorobenzoic acid; 4-Amino-2,3,5,6-tetrafluorobenzoic acid 99%; 4-氨基-2,3,5,6-四氟苯甲酸

Database IDs

• CAS Number: 944-43-4
• EC Number: 213-409-6
• MDL Number: MFCD00007647
• Beilstein Number: 2121117
• PubChem SID: 24854901; 160973905
• PubChem CID: 70345

CALCULATED PROPERTIES

• Acid pKa: 2.5992577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4368709
• LogD (pH = 7.4): -2.1341107
• Log P: 1.3727105
• Molar Refractivity: 38.8802 cm^3
• Polarizability: 13.351287 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C; 185-187 °C(lit.); 185-187°C

Safety Information

• Storage Warning: IRRITANT; 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: 98%; 99%
• Linear Formula: H2NC6F4CO2H

DETAILS

MP Biomedicals - 05222415

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247936

Packaging
5 g in glass bottle