(2E)-bis(2H5)phenyl(2H2)prop-2-en-1-one

• ChemBase ID: 137751
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc(cc1)/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
• InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-bis(^2H₅)phenyl(^2H₂)prop-2-en-1-one
• IUPAC Traditional name: (2E)-bis(^2H₅)phenyl(^2H₂)prop-2-en-1-one
• Synonyms: benzylideneacetophenone-d12; trans-Chalcone-d12; 亚苄基代苯乙酮-d12; 反-查耳酮-d12

Database IDs

• CAS Number: 307496-21-5
• MDL Number: MFCD02093712
• PubChem SID: 162232012; 24873980
• PubChem CID: 16213773

CALCULATED PROPERTIES

• Acid pKa: 16.908575
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8903253
• LogD (pH = 7.4): 3.8903253
• Log P: 3.8903253
• Molar Refractivity: 66.877 cm^3
• Polarizability: 25.454134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)
• Boiling Point: 208 °C/25 mmHg(lit.)
• Mass Shift: M+12

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 220.09 by atom % calculation
• Linear Formula: C6D5CD=CDCOC6D5

DETAILS

Sigma Aldrich - 517879

Packaging
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.