5-chloro-2-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 234849
• Molecular Formular: C10H11ClO4
• Molecular Mass: 230.64494
• Monoisotopic Mass: 230.03458651
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C10H11ClO4/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: WQDOHODYKAZYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(2-methoxyethoxy)benzoic acid
• Synonyms: 5-chloro-2-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD02668674
• PubChem SID: 164290759
• PubChem CID: 4176150

CALCULATED PROPERTIES

• Acid pKa: 3.5159986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.053938013
• LogD (pH = 7.4): -1.340319
• Log P: 2.0302267
• Molar Refractivity: 55.6257 cm^3
• Polarizability: 21.519093 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%