(1,2,3-13C3)benzene-1,3-diol

• ChemBase ID: 177405
• Molecular Formular: C6H6O2
• Molecular Mass: 113.08860451
• Monoisotopic Mass: 113.04684395
• SMILES: c1[13c]([13cH][13c](cc1)O)O
• Canonical SMILES: O[13c]1ccc[13c]([13cH]1)O
• InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i4+1,5+1,6+1
• InChIKey: GHMLBKRAJCXXBS-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)benzene-1,3-diol
• IUPAC Traditional name: (1,2,3-^1^3C₃)benzene-1,3-diol
• Synonyms: 1,3-Benzenediol-13C3; 1,3-Dihydroxybenzene-13C3; 3-Hydroxyphenol-13C3; Fouramine RS-13C3; Fourrine 79-13C3; Rezorsine-13C3; Rodol RS-13C3; m-Phenylenediol-13C3; Resorcinol-1,2,3-13C3

Database IDs

• PubChem SID: 164233315
• PubChem CID: 45040352

CALCULATED PROPERTIES

• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.537926 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.264285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.366041
• LogD (pH = 7.4): 1.3602526

PROPERTIES

Physical Property

• Solubility: Acetone; Ether; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - R144702

Labelled Resorcinol. A benzene derivative used as keratolytic and antiseborrheic. Also used in veterinary medicine as a topical antipruritic and antiseptic (has been used as intestinal antiseptic).