(2H5)phenyl(phenyl)methanone

• ChemBase ID: 138221
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: c1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)phenyl(phenyl)methanone
• IUPAC Traditional name: (^2H₅)phenyl(phenyl)methanone
• Synonyms: Benzophenone-2,3,4,5,6-d5; 二苯甲酮-2,3,4,5,6-d5

Database IDs

• CAS Number: 2694-78-2
• MDL Number: MFCD00084123
• PubChem SID: 162232479; 24864557
• PubChem CID: 12210018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4325988
• LogD (pH = 7.4): 3.4325988
• Log P: 3.4325988
• Molar Refractivity: 56.6335 cm^3
• Polarizability: 22.057089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)
• Boiling Point: 305 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 187.16 by atom % calculation
• Linear Formula: C6H5COC6D5

DETAILS

Sigma Aldrich - 393983

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.