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

• ChemBase ID: 12192
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1c(c(cc(c1)CC(=O)O)F)OC
• Canonical SMILES: COc1ccc(cc1F)CC(=O)O
• InChI: InChI=1S/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: VURNBRZIFABCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-methoxyphenyl)acetic acid
• Synonyms: 3-Fluoro-4-methoxyphenylacetic acid; 3-Fluoro-4-methoxyphenylacetic acid 98%

Database IDs

• CAS Number: 452-14-2
• MDL Number: MFCD00060353
• PubChem SID: 160975499
• PubChem CID: 521176

CALCULATED PROPERTIES

• Acid pKa: 3.6241882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27599385
• LogD (pH = 7.4): -1.7384202
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.808292 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-116°C
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 98%