ethyl 5-chloro-2-hydroxybenzoate

• ChemBase ID: 164646
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1cc(c(cc1Cl)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C9H9ClO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
• InChIKey: ATMSMRINTOGATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 5-chloro-2-hydroxybenzoate
• Synonyms: 5-Chloro-2-hydroxy-benzoic Acid Ethyl Ester; 5-Chlorosalicylic Acid Ethyl Ester

Database IDs

• CAS Number: 15196-83-5
• PubChem SID: 162258781
• PubChem CID: 306053

CALCULATED PROPERTIES

• Acid pKa: 9.185509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2839212
• LogD (pH = 7.4): 3.2770083
• Log P: 3.2840102
• Molar Refractivity: 49.6176 cm^3
• Polarizability: 19.120386 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C380045

Can be used as an intermediate in the preparation of quinoline derivatives as TGFβ inhibitors.