2-chloro-4-(ethoxycarbonyl)benzoic acid

• ChemBase ID: 289143
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: CCOC(=O)c1cc(Cl)c(cc1)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C10H9ClO4/c1-2-15-10(14)6-3-4-7(9(12)13)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: ISWSHAUYECCMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(ethoxycarbonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(ethoxycarbonyl)benzoic acid
• Synonyms: 2-Chloro-4-(ethoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 911314-33-5
• PubChem SID: 180674674
• PubChem CID: 70700321

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.20343554
• LogD (pH = 7.4): -0.9109639
• Log P: 2.5951583
• Molar Refractivity: 54.8929 cm^3
• Polarizability: 20.928335 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.61281
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95+%