4-fluoro-3-methoxybenzoic acid

• ChemBase ID: 7356
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1c(c(cc(c1)C(=O)O)OC)F
• Canonical SMILES: COc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: LWGCZCMLPRMKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 4-fluoro-3-methoxybenzoic acid
• Synonyms: 3-Methoxy-4-fluorobenzoic acid; 4-Fluoro-m-anisic acid; 4-Fluoro-3-methoxybenzoic acid; 4-Fluoro-3-methoxybenzoic acid; 4-氟-3-甲氧基苯甲酸

Database IDs

• CAS Number: 82846-18-2
• EC Number: 000-000-0
• MDL Number: MFCD00272134
• Beilstein Number: 4178071
• PubChem SID: 160970663
• PubChem CID: 598436

CALCULATED PROPERTIES

• Acid pKa: 4.0000453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10642129
• LogD (pH = 7.4): -1.5431845
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.971148 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C; 206-208°C
• Hydrophobicity(logP): 2.006

Safety Information

• Storage Warning: 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%; 98%