ethyl 2-chloro-6-hydroxybenzoate

• ChemBase ID: 67935
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(c1c(cccc1O)Cl)OCC
• Canonical SMILES: CCOC(=O)c1c(O)cccc1Cl
• InChI: InChI=1S/C9H9ClO3/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,11H,2H2,1H3
• InChIKey: ZTTKKVNUDLGBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-hydroxybenzoate
• IUPAC Traditional name: ethyl 2-chloro-6-hydroxybenzoate
• Synonyms: Ethyl 2-chloro-6-hydroxybenzoate

Database IDs

• CAS Number: 112270-06-1
• MDL Number: MFCD09038111
• PubChem SID: 162033670
• PubChem CID: 14006092

CALCULATED PROPERTIES

• Acid pKa: 9.100682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2839022
• LogD (pH = 7.4): 3.275514
• Log P: 3.2840102
• Molar Refractivity: 49.6176 cm^3
• Polarizability: 19.146828 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%