4-(ethoxymethyl)benzoic acid

• ChemBase ID: 16994
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(ccc(cc1)COCC)C(=O)O
• Canonical SMILES: CCOCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: XSNKLGMYKSJLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(ethoxymethyl)benzoic acid
• Synonyms: 4-Ethoxymethyl-benzoic acid

Database IDs

• CAS Number: 146781-28-4
• MDL Number: MFCD00228186
• PubChem SID: 160980301
• PubChem CID: 308541

CALCULATED PROPERTIES

• Acid pKa: 4.0630727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41438484
• LogD (pH = 7.4): -1.2583699
• Log P: 1.8634135
• Molar Refractivity: 49.6299 cm^3
• Polarizability: 18.87105 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false