5-fluoro-2-methoxybenzoic acid

• ChemBase ID: 93151
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: OC(=O)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxybenzoic acid
• IUPAC Traditional name: 5-fluoro-2-methoxybenzoic acid
• Synonyms: 5-Fluoro-o-anisic acid; 2-Carboxy-4-fluoroanisole; 5-Fluoro-2-methoxybenzoic acid; 5-Fluoro-2-methoxybenzoic acid; 5-Fluoro-2-methoxybenzoic acid, JRD; 5-氟-2-甲氧基苯甲酸; 5-氟-2-甲氧基苯甲酸, JRD

Database IDs

• CAS Number: 394-04-7
• MDL Number: MFCD00671765
• PubChem SID: 24874296; 162079836
• PubChem CID: 2737364

CALCULATED PROPERTIES

• Acid pKa: 3.3704064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49998602
• LogD (pH = 7.4): -1.7943481
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.973451 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 87-91 °C(lit.)
• Hydrophobicity(logP): 1.776

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 523097

Packaging
5 g in glass bottle