1-(4-phenoxyphenyl)ethan-1-one

• ChemBase ID: 7755
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1c(ccc(c1)C(=O)C)Oc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: DJNIFZYQFLFGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-phenoxyphenyl)ethanone
• Synonyms: 4′-Phenoxyacetophenone; 4-Phenoxyacetophenone; 4'-Phenoxyacetophenone; 4-Acetyldiphenyl ether; 4'-Phenoxyacetophenone; 1-(4-Phenoxyphenyl)ethanone; 1-(4-phenoxyphenyl)ethan-1-one; 4′-苯氧基苯乙酮; 4'-苯氧基苯乙酮

Database IDs

• CAS Number: 5031-78-7
• MDL Number: MFCD00008744
• Beilstein Number: 2049295
• PubChem SID: 160971062; 24857484
• PubChem CID: 236783

CALCULATED PROPERTIES

• Acid pKa: 16.20769
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0311806
• LogD (pH = 7.4): 3.0311806
• Log P: 3.0311806
• Molar Refractivity: 62.7016 cm^3
• Polarizability: 24.403309 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 50 - 52°C; 50-52 °C(lit.); 50-52°C
• Boiling Point: 200 °C/12 mmHg(lit.); 325°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 3.679

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: C6H5OC6H4COCH3

DETAILS

Sigma Aldrich - 290742

Packaging
5 g in glass bottle