2-(2-benzoyl-5-nitrophenoxy)(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 171051
• Molecular Formular: C19H13NO5
• Molecular Mass: 341.26614903
• Monoisotopic Mass: 341.09950155
• SMILES: c1(ccccc1)C(=O)c1c(cc(cc1)[N+](=O)[O-])O[13c]1[13cH][13cH][13cH][13cH][13c]1O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O[13c]1[13cH][13cH][13cH][13cH][13c]1O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H13NO5/c21-16-8-4-5-9-17(16)25-18-12-14(20(23)24)10-11-15(18)19(22)13-6-2-1-3-7-13/h1-12,21H/i4+1,5+1,8+1,9+1,16+1,17+1
• InChIKey: BULXAFQDQFCERH-RECAMZPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzoyl-5-nitrophenoxy)(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2-(2-benzoyl-5-nitrophenoxy)(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: [2-(2-Hydroxyphenoxy)-4-nitrophenyl]phenyl-methanone-13C6; 2-(2'-Hydroxyphenoxy)-4-nitro-benzophenone-13C6

Database IDs

• PubChem SID: 164226961
• PubChem CID: 71749239

CALCULATED PROPERTIES

• Acid pKa: 7.691535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.566539
• LogD (pH = 7.4): 4.3915496
• Log P: 4.569305
• Molar Refractivity: 92.1799 cm^3
• Polarizability: 34.77395 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H948977

Reagent used to make labelled Catechol.