2-(methoxymethoxy)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 796649
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: c1(C(=O)O)c(ccc(c1)C(F)(F)F)OCOC
• Canonical SMILES: COCOc1ccc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O4/c1-16-5-17-8-3-2-6(10(11,12)13)4-7(8)9(14)15/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: KZAOVNBDPOMOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethoxy)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-(methoxymethoxy)-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-(MethoxyMethoxy)-5-(trifluoroMethyl)benzoic acid

Database IDs

• CAS Number: 368422-27-9

CALCULATED PROPERTIES

• Acid pKa: 3.50712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42930266
• LogD (pH = 7.4): -0.95911556
• Log P: 2.4141314
• Molar Refractivity: 51.6041 cm^3
• Polarizability: 19.16785 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%