(1,2,3,4,5,6-13C6)benzene-1,3-diol

• ChemBase ID: 177406
• Molecular Formular: C6H6O2
• Molecular Mass: 116.06656903
• Monoisotopic Mass: 116.05690846
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13c]1O)O
• Canonical SMILES: O[13c]1[13cH][13cH][13cH][13c]([13cH]1)O
• InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: GHMLBKRAJCXXBS-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1,3-diol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzene-1,3-diol
• Synonyms: 1,3-Benzenediol-1,2,3,4,5,6-13C6; 1,3-Dihydroxybenzene-13C6; 3-Hydroxyphenol-13C6; m-Hydroquinone-13C6; m-Hydroxyphenol-13C6; m-Phenylenediol-13C6; m-Benzenediol-13C6; m-Dihydroxybenzene-13C6; Resorcinol-13C6

Database IDs

• CAS Number: 953390-31-3
• PubChem SID: 164233316
• PubChem CID: 11994988

CALCULATED PROPERTIES

• Acid pKa: 9.264285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.366041
• LogD (pH = 7.4): 1.3602526
• 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

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Ether; Methanol
• Apperance: Off-White to Beige Solid
• Melting Point: 106-109°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - R144703

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).