1-phenyl(2H3)ethan-1-one

• ChemBase ID: 137817
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: CC(=O)c1ccccc1
• Canonical SMILES: CC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(^2H₃)ethan-1-one
• IUPAC Traditional name: 1-phenyl(^2H₃)ethanone
• Synonyms: Acetophenone-(methyl-d3); Acetophenone-β,β,β-d3; 苯乙酮-甲基-d3; 苯乙酮-β,β,β-d3

Database IDs

• CAS Number: 17537-31-4
• MDL Number: MFCD00064445
• PubChem SID: 162232078; 24859109
• PubChem CID: 140244

CALCULATED PROPERTIES

• Acid pKa: 16.099924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5308933
• LogD (pH = 7.4): 1.5308933
• Log P: 1.5308933
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 14.074037 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.055 g/mL at 25 °C
• Refractive Index: n20/D 1.5329(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 123.14 by atom % calculation
• Linear Formula: C6H5COCD3

DETAILS

Sigma Aldrich - 318019

Packaging
10 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.