3-fluoro-2-methoxybenzoic acid

• ChemBase ID: 93461
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: O(c1c(cccc1F)C(=O)O)C
• Canonical SMILES: COc1c(F)cccc1C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: MEOOXZGGYVXUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106428-05-1
• EC Number: None
• MDL Number: MFCD00973972
• PubChem SID: 162080146
• PubChem CID: 2737361

CALCULATED PROPERTIES

• Acid pKa: 3.4079926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4640699
• LogD (pH = 7.4): -1.7850223
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.973882 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

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: 98%