2,6-difluoro-4-hydroxybenzoic acid

• ChemBase ID: 100152
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: OC(=O)c1c(cc(cc1F)O)F
• Canonical SMILES: Oc1cc(F)c(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4F2O3/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: NFIQGYBXSJQLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-hydroxybenzoic acid
• IUPAC Traditional name: 2,6-difluoro-4-hydroxybenzoic acid
• Synonyms: 2,6-Difluoro-4-hydroxybenzoic acid; 4-Carboxy-3,5-difluorophenol; 2,6-Difluoro-4-hydroxybenzoic acid; 2,6-二氟-4-羟基苯甲酸

Database IDs

• CAS Number: 214917-68-7
• EC Number: None
• MDL Number: MFCD03094500
• PubChem SID: 162086901
• PubChem CID: 2778776

CALCULATED PROPERTIES

• Acid pKa: 2.867992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96955466
• LogD (pH = 7.4): -1.9538206
• Log P: 1.6126673
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.989351 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C; 170-171°C dec.; 174 - 176°C
• Hydrophobicity(logP): 1.155

Safety Information

• Storage Warning: Irritant
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%