2,3,5,6-tetrafluorobenzoic acid

• ChemBase ID: 100455
• Molecular Formular: C7H2F4O2
• Molecular Mass: 194.0831928
• Monoisotopic Mass: 193.99909218
• SMILES: Fc1c(c(c(cc1F)F)F)C(=O)O
• Canonical SMILES: Fc1cc(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)
• InChIKey: KVLBXIOFJUWSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluorobenzoic acid
• Synonyms: 2,3,5,6-Tetrafluorobenzoic acid; 2,3,5,6-Tetrafluorobenzoic acid; 2,3,5,6-四氟苯甲酸

Database IDs

• CAS Number: 652-18-6
• EC Number: 416-800-1
• MDL Number: MFCD00002408
• PubChem SID: 162086310; 24858134
• PubChem CID: 567533

CALCULATED PROPERTIES

• Acid pKa: 1.8393297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0875614
• LogD (pH = 7.4): -1.3238091
• Log P: 2.2016366
• Molar Refractivity: 34.1798 cm^3
• Polarizability: 12.174468 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C; 150-152 °C(lit.)
• Hydrophobicity(logP): 1.775

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38-41
• Safety Statements: 22-26-37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: HC6F4CO2H