5-chloro-2-hydroxyphenyl benzoate

• ChemBase ID: 50959
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: C(=O)(Oc1cc(ccc1O)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C13H9ClO3/c14-10-6-7-11(15)12(8-10)17-13(16)9-4-2-1-3-5-9/h1-8,15H
• InChIKey: FNWWEVAGJOXBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxyphenyl benzoate
• IUPAC Traditional name: 5-chloro-2-hydroxyphenyl benzoate
• Synonyms: 5-chloro-2-hydroxyphenyl benzenecarboxylate; 4-Chloro-2-(benzoyloxy)phenol; 5-Chloro-2-hydroxyphenyl benzoate 95+%; 5-Chloro-2-hydroxyphenylbenzene carboxylate

Database IDs

• CAS Number: 5876-98-2
• MDL Number: MFCD14584785
• PubChem SID: 162055722
• PubChem CID: 12571743

CALCULATED PROPERTIES

• Acid pKa: 9.671476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5851316
• LogD (pH = 7.4): 4.5828595
• Log P: 4.5851607
• Molar Refractivity: 64.6466 cm^3
• Polarizability: 24.962736 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%