2-fluoro-6-methoxybenzoic acid

• ChemBase ID: 16294
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1ccc(c(c1OC)C(=O)O)F
• Canonical SMILES: COc1cccc(c1C(=O)O)F
• InChI: InChI=1S/C8H7FO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: XLNQGZLCGVLNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-6-methoxybenzoic acid
• Synonyms: 2-Fluoro-6-methoxybenzoic acid 98%; 2-Fluoro-6-methoxybenzoic acid; 2-Fluoro-6-methoxybenzoic acid; 2-氟-6-甲氧基苯甲酸

Database IDs

• CAS Number: 137654-21-8
• MDL Number: MFCD00671764
• PubChem SID: 160979601; 24878989
• PubChem CID: 2737360

CALCULATED PROPERTIES

• Acid pKa: 2.962356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8809007
• LogD (pH = 7.4): -1.8630339
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.974789 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 89-93 °C(lit.); 89-93°C; 89-93°C
• Hydrophobicity(logP): 1.337

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 547891

Packaging
5 g in glass bottle