4-chloro-2-ethoxybenzoic acid

• ChemBase ID: 248201
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(cc(cc1)Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C9H9ClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: JYELDIDGIRZNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethoxybenzoic acid
• IUPAC Traditional name: 4-chloro-2-ethoxybenzoic acid
• Synonyms: 4-chloro-2-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD14646682
• PubChem SID: 164304111
• PubChem CID: 18954604

CALCULATED PROPERTIES

• Acid pKa: 3.7153044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64998925
• LogD (pH = 7.4): -0.86523265
• Log P: 2.43401
• Molar Refractivity: 49.3308 cm^3
• Polarizability: 18.960806 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%