2,6-difluoro-3-methoxybenzoic acid

• ChemBase ID: 94021
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: OC(=O)c1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C8H6F2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: YYZBRPSJLASNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-methoxybenzoic acid
• Synonyms: 2,6-Difluoro-3-methoxybenzoic acid; 2,6-Difluoro-3-methoxybenzoic acid; 2,6-二氟-3-甲氧苯甲酸

Database IDs

• CAS Number: 886498-30-2
• EC Number: None
• MDL Number: MFCD04115901
• PubChem SID: 162080676
• PubChem CID: 604773

CALCULATED PROPERTIES

• Acid pKa: 2.2752376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2915902
• LogD (pH = 7.4): -1.7600194
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.8312025 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

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%