3-fluoro-4-methoxybenzoic acid

• ChemBase ID: 7506
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: OC(=O)c1cc(F)c(OC)cc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 3-fluoro-4-methoxybenzoic acid
• Synonyms: 3-Fluoro-4-methoxybenzoic acid; 3-Fluoro-p-anisic acid; 3-Fluoro-4-methoxybenzoic acid 98%; 3-Fluoro-4-methoxybenzoic acid; 3-氟-4-甲氧基苯甲酸

Database IDs

• CAS Number: 403-20-3
• EC Number: 000-000-0
• MDL Number: MFCD00060675
• Beilstein Number: 2087583
• PubChem SID: 160970813; 24862480
• PubChem CID: 2733401

CALCULATED PROPERTIES

• Acid pKa: 4.0656166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16926405
• LogD (pH = 7.4): -1.5043743
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.971316 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213°C; 209-213°C; 211-213 °C(lit.); 211-213°C

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: 98%
• Linear Formula: FC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 365114

Packaging
1, 5 g in glass bottle