2-fluoro-4-methoxybenzoic acid

• ChemBase ID: 16293
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(c1c(cc(cc1)OC)F)O
• Canonical SMILES: COc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: UPWMPIKNUXTWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-4-methoxybenzoic acid
• Synonyms: 4-Carboxy-3-fluoroanisole; 2-Fluoro-p-anisic acid; 2-Fluoro-4-methoxybenzoic acid; 2-Fluoro-4-methoxybenzoic acid; 2-氟-4-甲氧基苯甲酸

Database IDs

• CAS Number: 394-42-3; 321-24-4
• MDL Number: MFCD00509373
• PubChem SID: 160979600
• PubChem CID: 2774542

CALCULATED PROPERTIES

• Acid pKa: 3.6160514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2640118
• LogD (pH = 7.4): -1.7215112
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.972218 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C; 192-198°C; 193°C
• Hydrophobicity(logP): 1.846

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 96%