2-(2-fluoro-5-methoxyphenyl)acetic acid

• ChemBase ID: 288178
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O=C(O)Cc1cc(OC)ccc1F
• Canonical SMILES: COc1ccc(c(c1)CC(=O)O)F
• InChI: InChI=1S/C9H9FO3/c1-13-7-2-3-8(10)6(4-7)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: FQQPGAGVFVTCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-5-methoxyphenyl)acetic acid
• Synonyms: 2-(2-Fluoro-5-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 798563-50-5
• MDL Number: MFCD13185602
• PubChem SID: 180673709
• PubChem CID: 21034868

CALCULATED PROPERTIES

• Acid pKa: 3.6018524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.297546
• LogD (pH = 7.4): -1.7463675
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.80773 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%