2,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one

• ChemBase ID: 139054
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: CC(C)(C)C(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H18O2/c1-17(2,3)16(18)13-9-11-15(12-10-13)19-14-7-5-4-6-8-14/h4-12H,1-3H3
• InChIKey: ITEMAFJPIQQQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one
• Synonyms: tert-Butyl 4-phenoxyphenyl ketone; 叔丁基 4-苯氧基苯基酮

Database IDs

• CAS Number: 55814-54-5
• MDL Number: MFCD00009856
• PubChem SID: 162233305
• PubChem CID: 41633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.830717
• LogD (pH = 7.4): 4.830717
• Log P: 4.830717
• Molar Refractivity: 76.404 cm^3
• Polarizability: 29.94018 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Boiling Point: 175 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

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: 99%
• Linear Formula: C6H5OC6H4COC(CH3)3