2-(2-fluoro-4-methoxyphenyl)acetic acid

• ChemBase ID: 16295
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1c(cc(c(c1)CC(=O)O)F)OC
• Canonical SMILES: COc1ccc(c(c1)F)CC(=O)O
• InChI: InChI=1S/C9H9FO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: WGODSCYEKWDSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-4-methoxyphenyl)acetic acid
• Synonyms: 2-Fluoro-4-methoxyphenylacetic acid; 2-Fluoro-4-methoxyphenylacetic acid; 2-氟-4-甲氧基苯乙酸

Database IDs

• CAS Number: 883531-28-0
• MDL Number: MFCD06800744
• PubChem SID: 160979602
• PubChem CID: 19361978

CALCULATED PROPERTIES

• Acid pKa: 3.608437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29119343
• LogD (pH = 7.4): -1.7440519
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.807865 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; 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: 97%