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

• ChemBase ID: 95053
• Molecular Formular: C7HBrF4O2
• Molecular Mass: 272.9792528
• Monoisotopic Mass: 271.90960415
• SMILES: O=C(c1c(c(c(c(c1F)F)Br)F)F)O
• Canonical SMILES: Fc1c(F)c(C(=O)O)c(c(c1Br)F)F
• InChI: InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)
• InChIKey: MTZLICDXLGQWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluorobenzoic acid
• Synonyms: 4-Bromo-2,3,5,6-tetrafluorobenzoic acid; Perfluoro-4-bromobenzoic acid 98%; 4-Bromo-2,3,5,6-tetrafluorobenzoic acid; 4-Bromo-2,3,5,6-tetrafluorobenzoic acid; 4-溴--2,3,5,6-四氟苯甲酸; 4-溴-2,3,5,6-四氟苯甲酸

Database IDs

• CAS Number: 4707-24-8
• MDL Number: MFCD00075244
• PubChem SID: 24861006; 162081704
• PubChem CID: 298173

CALCULATED PROPERTIES

• Acid pKa: 1.7999812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3350919
• LogD (pH = 7.4): -0.5554035
• Log P: 2.9703891
• Molar Refractivity: 41.8026 cm^3
• Polarizability: 15.46741 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145 °C(lit.); 142-145°C; 144-145°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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%
• Linear Formula: BrC6F4CO2H

DETAILS

Sigma Aldrich - 341886

Packaging
5 g in glass bottle