1-(2,4-dihydroxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 84874
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1c(cc(cc1)O)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
• InChIKey: VFQKAJVKZKHVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-phenylethanone
• Synonyms: 2′,4′-Dihydroxy-2-phenylacetophenone; Benzyl 2,4-dihydroxyphenyl ketone; 1-(2,4-dihydroxyphenyl)-2-phenylethanone; 1-(2,4-dihydroxyphenyl)-2-phenylethan-1-one; 2',4'-二羟基-2-苯基苯乙酮; 2,4-二羟基苯基苄酮

Database IDs

• CAS Number: 3669-41-8
• MDL Number: MFCD00043754
• PubChem SID: 24867457; 162071990
• PubChem CID: 138005

CALCULATED PROPERTIES

• Acid pKa: 7.874379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.406285
• LogD (pH = 7.4): 3.2834375
• Log P: 3.4081025
• Molar Refractivity: 65.1445 cm^3
• Polarizability: 24.862762 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 115 - 116°C
• Hydrophobicity(logP): 3.022

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; 97%
• Linear Formula: C6H5CH2COC6H3(OH)2
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 438499

Packaging
1 g in glass bottle