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

• ChemBase ID: 163852
• Molecular Formular: C6H6O2
• Molecular Mass: 116.06656903
• Monoisotopic Mass: 116.05690846
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)O)O
• Canonical SMILES: O[13c]1[13cH][13cH][13cH][13cH][13c]1O
• InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: YCIMNLLNPGFGHC-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1,2-diol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzene-1,2-diol
• Synonyms: 1,2-Benzenediol-13C6; Pyrocatechol-13C6; 1,2-Dihydroxybenzene-13C6; 2-Hydroxyphenol-13C6; Oxyphenic Acid-13C6; Phthalhydroquinone-13C6; Phthalic Alcohol-13C6; Pyrocatechin-13C6; o-Benzenediol-13C6; o-Dihydroxybenzene-13C6; o-Dioxybenzene-13C6; o-Hydroquinone-13C6; o-Hydroxyphenol-13C6; o-Phenylenediol-13C6; NSC 1573-13C6; Catechol-13C6

Database IDs

• PubChem SID: 162257987
• PubChem CID: 12196522

CALCULATED PROPERTIES

• Acid pKa: 9.342309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3660531
• LogD (pH = 7.4): 1.3612154
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.539352 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Dark Brown Solid