benzyl 3-chloro-5-hydroxybenzoate

• ChemBase ID: 812848
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(C(=O)OCc2ccccc2)cc(cc(c1)O)Cl
• Canonical SMILES: Oc1cc(Cl)cc(c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H11ClO3/c15-12-6-11(7-13(16)8-12)14(17)18-9-10-4-2-1-3-5-10/h1-8,16H,9H2
• InChIKey: KZGIACZNLMRJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-chloro-5-hydroxybenzoate
• IUPAC Traditional name: benzyl 3-chloro-5-hydroxybenzoate
• Synonyms: 3-CHLORO-5-HYDROXY-BENZOIC ACID BENZYL ESTER

Database IDs

• CAS Number: 245116-17-0

CALCULATED PROPERTIES

• Acid pKa: 8.40077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.001134
• LogD (pH = 7.4): 3.9606626
• Log P: 4.001675
• Molar Refractivity: 69.4816 cm^3
• Polarizability: 26.822397 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%