2-(methoxymethoxy)benzoic acid

• ChemBase ID: 172993
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1cc(c(cc1)C(=O)O)OCOC
• Canonical SMILES: COCOc1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-6-13-8-5-3-2-4-7(8)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: ARNVPLFYBZBHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethoxy)benzoic acid
• IUPAC Traditional name: 2-(methoxymethoxy)benzoic acid
• Synonyms: 2-(Methoxymethoxy)benzoic Acid; o-(Methoxymethoxy)benzoic Acid; 2-(Methoxymethoxy)benzoic Acid

Database IDs

• CAS Number: 5876-91-5
• PubChem SID: 164228903
• PubChem CID: 10856115

CALCULATED PROPERTIES

• Acid pKa: 3.6622431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29899502
• LogD (pH = 7.4): -1.7840097
• Log P: 1.5362829
• Molar Refractivity: 45.6304 cm^3
• Polarizability: 17.758232 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid