2,6-difluorobenzoic acid

• ChemBase ID: 94970
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: Fc1c(c(ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: ONOTYLMNTZNAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzoic acid
• IUPAC Traditional name: benzoic acid, 2,6-difluoro-
• Synonyms: 2,6-Difluorobenzoic acid 98%; 2,6-Difluorobenzoic acid; 2,6-difluorobenzoic acid; 2,6-二氟苯甲酸

Database IDs

• CAS Number: 385-00-2
• EC Number: 206-856-3
• MDL Number: MFCD00002411
• Beilstein Number: 973774
• PubChem SID: 162081622; 24851412
• PubChem CID: 9796

CALCULATED PROPERTIES

• Acid pKa: 2.5304132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94813985
• LogD (pH = 7.4): -1.5938354
• Log P: 1.9162326
• Molar Refractivity: 33.747 cm^3
• Polarizability: 12.267114 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 156-161°C; 157-161 °C(lit.)
• Boiling Point: 72-77°C/13mm; 72-77°C/13mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: DG8559000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: F2C6H3CO2H

DETAILS

Sigma Aldrich - 190039

Packaging
25 g in poly bottle
5 g in glass bottle