diphenylmethanone

• ChemBase ID: 145456
• Molecular Formular: C13H10O
• Molecular Mass: 183.21055484
• Monoisotopic Mass: 183.07651978
• SMILES: c1ccc(cc1)[13C](=O)c1ccccc1
• Canonical SMILES: O=[13C](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/i13+1
• InChIKey: RWCCWEUUXYIKHB-KCKQSJSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethanone
• IUPAC Traditional name: benzophenone
• Synonyms: Benzophenone-(carbonyl-13C); 二苯甲酮-羰基-13C

Database IDs

• CAS Number: 32488-48-5
• MDL Number: MFCD00003077
• PubChem SID: 24856782; 162239662
• PubChem CID: 11171364

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: 22.030884 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.)
• Flash Point: 138 °C; 280.4 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)rat ... Ar(24208)

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.21 by atom % calculation
• Linear Formula: (C6H5)213CO

DETAILS

Sigma Aldrich - 277738

Packaging
250 mg in glass bottle
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.