2-hydroxyphenyl benzoate

• ChemBase ID: 50948
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C(=O)(Oc1c(O)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccccc1O
• InChI: InChI=1S/C13H10O3/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9,14H
• InChIKey: RJHSCCZVRVXSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyphenyl benzoate
• IUPAC Traditional name: 2-hydroxyphenyl benzoate
• Synonyms: 2-Hydroxyphenyl benzenecarboxylate

Database IDs

• CAS Number: 5876-92-6
• MDL Number: MFCD00089689
• PubChem SID: 162055711
• PubChem CID: 79984

CALCULATED PROPERTIES

• Acid pKa: 10.2010565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9811072
• LogD (pH = 7.4): 3.9804347
• Log P: 3.9811158
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.081606 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%