{4-nitro-2-[(1,2,3,4,5,6-13C6)phenoxy]phenyl}(phenyl)methanone

• ChemBase ID: 176501
• Molecular Formular: C19H13NO4
• Molecular Mass: 325.26674903
• Monoisotopic Mass: 325.10458693
• SMILES: c1(ccccc1)C(=O)c1c(cc(cc1)[N+](=O)[O-])O[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: O=C(c1ccc(cc1O[13c]1[13cH][13cH][13cH][13cH][13cH]1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H/i2+1,5+1,6+1,9+1,10+1,16+1
• InChIKey: QXRROUXILAFNBG-VSXUSETJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-nitro-2-[(1,2,3,4,5,6-^1^3C₆)phenoxy]phenyl}(phenyl)methanone
• IUPAC Traditional name: {4-nitro-2-[(1,2,3,4,5,6-^1^3C₆)phenoxy]phenyl}(phenyl)methanone
• Synonyms: [2-Phenoxy-4-nitrophenyl]phenyl-methanone-13C6; 2-Phenoxy-4-nitro-benzophenone-13C6

Database IDs

• PubChem SID: 164232411
• PubChem CID: 71751591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8728704
• LogD (pH = 7.4): 4.8728704
• Log P: 4.8728704
• Molar Refractivity: 90.199 cm^3
• Polarizability: 34.15887 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - P318802

Reagent used to make labelled Catechol.