ethyl 4-(4-hydroxyphenyl)benzoate

• ChemBase ID: 50806
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1ccc(c2ccc(cc2)O)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C15H14O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-10,16H,2H2,1H3
• InChIKey: FYXQIMAAEMCZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-hydroxyphenyl)benzoate
• IUPAC Traditional name: ethyl 4-(4-hydroxyphenyl)benzoate
• Synonyms: Ethyl 4′-hydroxy-4-biphenylcarboxylate; Ethyl 4'-hydroxy[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 50670-76-3
• MDL Number: MFCD07809563
• PubChem SID: 24870781; 162055569
• PubChem CID: 4049156

CALCULATED PROPERTIES

• Acid pKa: 9.813426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6771698
• LogD (pH = 7.4): 3.6755276
• Log P: 3.6771908
• Molar Refractivity: 69.949 cm^3
• Polarizability: 28.157904 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 98%
• Linear Formula: HOC6H4C6H4CO2C2H5

DETAILS

Sigma Aldrich - 472069

Packaging
1, 5 g in glass bottle