4-fluoro-3-(methoxymethyl)benzoic acid

• ChemBase ID: 277404
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(c1cc(c(cc1)F)COC)O
• Canonical SMILES: COCc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C9H9FO3/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: UZWWRLXMWHKQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(methoxymethyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(methoxymethyl)benzoic acid
• Synonyms: 4-fluoro-3-(methoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD17287385
• PubChem SID: 164333314
• PubChem CID: 53612881

CALCULATED PROPERTIES

• Acid pKa: 4.166339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29871476
• LogD (pH = 7.4): -1.4067676
• Log P: 1.6493074
• Molar Refractivity: 45.0977 cm^3
• Polarizability: 16.792679 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%