3-(methoxymethyl)benzoic acid

• ChemBase ID: 50281
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(COC)ccc1)O
• Canonical SMILES: COCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: ZPBMOTGPFVLBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(methoxymethyl)benzoic acid
• Synonyms: 3-(Methoxymethyl)benzoic acid

Database IDs

• CAS Number: 32194-76-6
• MDL Number: MFCD01871355
• PubChem SID: 162055044
• PubChem CID: 4962354

CALCULATED PROPERTIES

• Acid pKa: 4.0191407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.015491443
• LogD (pH = 7.4): -1.6413832
• Log P: 1.5066055
• Molar Refractivity: 44.8813 cm^3
• Polarizability: 17.036106 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%