1-(4-hydroxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 121928
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C(=O)(c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: JBQTZLNCDIFCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-phenylethanone
• Synonyms: 1-(4-hydroxyphenyl)-2-phenylethanone; 4′-Hydroxy-2-phenylacetophenone; 4′-Hydroxydeoxybenzoin; Benzyl 4-hydroxyphenyl ketone; 4′-羟基脱氧安息香; 苯甲基对羟基苯基酮; 苄基-4-羟基苯酮

Database IDs

• CAS Number: 2491-32-9
• EC Number: 219-654-5
• MDL Number: MFCD00002360
• PubChem SID: 24891645; 162216281
• PubChem CID: 75607

CALCULATED PROPERTIES

• Acid pKa: 7.7628617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059319
• LogD (pH = 7.4): 2.9064736
• Log P: 3.061668
• Molar Refractivity: 63.1636 cm^3
• Polarizability: 24.269726 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Linear Formula: C6H5CH2COC6H4OH

DETAILS

Sigma Aldrich - B23077

Packaging
25 g in poly bottle
5 g in glass bottle