2-hydroxy-1,2-bis(2H5)phenylethan-1-one

• ChemBase ID: 136137
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc(cc1)C(C(=O)c1ccccc1)O
• Canonical SMILES: OC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
• InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-bis(^2H₅)phenylethan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-bis(^2H₅)phenylethanone
• Synonyms: 2-Hydroxy-2-phenylacetophenone-(rings-d10); Benzoin-(rings-d10); 2-羟基-2-苯基苯乙酮-d10（苯基-d10）; 安息香-环-d10

Database IDs

• MDL Number: MFCD03428272
• PubChem SID: 162230408
• PubChem CID: 71309617

CALCULATED PROPERTIES

• Acid pKa: 12.617625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6500747
• LogD (pH = 7.4): 2.650072
• Log P: 2.6500747
• Molar Refractivity: 62.5209 cm^3
• Polarizability: 24.328808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °C(lit.)
• Boiling Point: 194 °C/12 mmHg(lit.)
• Flash Point: 170 °C; 338 °F
• Mass Shift: M+10

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 222.11 by atom % calculation
• Linear Formula: C6D5CH(OH)COC6D5

DETAILS

Sigma Aldrich - 617202

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.