3,6-difluoro-2-hydroxybenzoic acid

• ChemBase ID: 94034
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: O=C(c1c(c(ccc1F)F)O)O
• Canonical SMILES: Fc1ccc(c(c1O)C(=O)O)F
• InChI: InChI=1S/C7H4F2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: FZHSZDCTILICIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,6-difluoro-2-hydroxybenzoic acid
• Synonyms: 3,6-Difluoro-2-hydroxybenzoic acid; 3,6-Difluoro-2-hydroxybenzoic acid; 3,6-Difluorosalicylic acid; 3,6-二氟水杨酸

Database IDs

• MDL Number: MFCD08275285
• PubChem SID: 162080689
• PubChem CID: 26985037

CALCULATED PROPERTIES

• Acid pKa: 1.6762309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0885543
• LogD (pH = 7.4): -1.2671356
• Log P: 2.2626672
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.991311 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• Storage Warning: Irritant/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%