2-(4-fluoro-3-methoxyphenyl)acetic acid

• ChemBase ID: 16296
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: COc1c(ccc(c1)CC(=O)O)F
• Canonical SMILES: COc1cc(ccc1F)CC(=O)O
• InChI: InChI=1S/C9H9FO3/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: YNNVYROHVVBVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-3-methoxyphenyl)acetic acid
• Synonyms: 5-(Carboxymethyl)-2-fluoroanisole; 4-Fluoro-3-methoxyphenylacetic acid

Database IDs

• CAS Number: 78495-65-5; 946713-86-6
• MDL Number: MFCD08146650
• PubChem SID: 160979603
• PubChem CID: 26188830

CALCULATED PROPERTIES

• Acid pKa: 3.624478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27571395
• LogD (pH = 7.4): -1.7383153
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.808332 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%