2-(2-fluoro-6-methoxyphenyl)acetic acid

• ChemBase ID: 93503
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O(c1cccc(c1CC(=O)O)F)C
• Canonical SMILES: COc1cccc(c1CC(=O)O)F
• InChI: InChI=1S/C9H9FO3/c1-13-8-4-2-3-7(10)6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: SXCFMVORODAUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-6-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-6-methoxyphenyl)acetic acid
• Synonyms: 2-Fluoro-6-methoxyphenylacetic acid; 2-(Carboxymethyl)-3-fluoroanisole; 2-Fluoro-6-methoxyphenylacetic acid 98%; (2-Fluoro-6-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 500912-19-6; 500912-16-9
• MDL Number: MFCD00671770
• PubChem SID: 162080188
• PubChem CID: 2779326

CALCULATED PROPERTIES

• Acid pKa: 3.609829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28985047
• LogD (pH = 7.4): -1.7435595
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.808054 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%