4-(methoxymethyl)benzoic acid

• ChemBase ID: 16993
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(ccc(cc1)COC)C(=O)O
• Canonical SMILES: COCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: OORFINRYBCDBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(methoxymethyl)benzoic acid
• Synonyms: 4-(methoxymethyl)benzoic acid; 4-Methoxymethyl-benzoic acid

Database IDs

• CAS Number: 67003-50-3
• MDL Number: MFCD06375934
• PubChem SID: 160980300
• PubChem CID: 308473

CALCULATED PROPERTIES

• Acid pKa: 4.063074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05757816
• LogD (pH = 7.4): -1.6151772
• Log P: 1.5066055
• Molar Refractivity: 44.8813 cm^3
• Polarizability: 17.036045 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 92°C
• Hydrophobicity(logP): 1.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%