4-methoxy-3-(methoxymethyl)benzoic acid

• ChemBase ID: 33745
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1cc(c(cc1)OC)COC)O
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-6-8-5-7(10(11)12)3-4-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: DTOPJIXIDQXANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91061-77-7
• MDL Number: MFCD02856325
• PubChem SID: 160997052
• PubChem CID: 3784052

CALCULATED PROPERTIES

• Acid pKa: 4.3126874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13625678
• LogD (pH = 7.4): -1.6047856
• Log P: 1.3489342
• Molar Refractivity: 51.3445 cm^3
• Polarizability: 19.579302 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false