4-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 18382
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1ccc(cc1)OCCOC)O
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: YBICPDGCVIUHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)benzoic acid
• Synonyms: 4-(2-Methoxy-ethoxy)-benzoic acid; 4-(2-methoxyethoxy)benzoic acid

Database IDs

• CAS Number: 27890-92-2
• MDL Number: MFCD07187813
• PubChem SID: 160981689
• PubChem CID: 6485562

CALCULATED PROPERTIES

• Acid pKa: 4.35925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.256879
• LogD (pH = 7.4): -1.4928946
• Log P: 1.4261819
• Molar Refractivity: 50.8209 cm^3
• Polarizability: 19.58506 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.913

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%