2-fluoro-4,5-dimethoxybenzoic acid

• ChemBase ID: 238135
• Molecular Formular: C9H9FO4
• Molecular Mass: 200.1637632
• Monoisotopic Mass: 200.04848699
• SMILES: c1(c(cc(c(c1)OC)OC)F)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)F
• InChI: InChI=1S/C9H9FO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: DFGPPMUENMUUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-4,5-dimethoxybenzoic acid
• Synonyms: 2-fluoro-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD06208568
• PubChem SID: 164294045
• PubChem CID: 608285

CALCULATED PROPERTIES

• Acid pKa: 3.371313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6567916
• LogD (pH = 7.4): -1.9518014
• Log P: 1.4581882
• Molar Refractivity: 46.457 cm^3
• Polarizability: 17.536701 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%