(2H4)benzene-1,2-diol

• ChemBase ID: 163851
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: c1cccc(c1O)O
• Canonical SMILES: Oc1ccccc1O
• InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
• InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)benzene-1,2-diol
• IUPAC Traditional name: (^2H₄)benzene-1,2-diol
• Synonyms: 1,2-Benzenediol-d4; Pyrocatechol-d4; 1,2-Dihydroxybenzene-d4; 2-Hydroxyphenol-d4; Oxyphenic Acid-d4; Phthalhydroquinone-d4; Phthalic Alcoho-d4l; Pyrocatechin-d4; o-Benzenediol-d4; o-Dihydroxybenzene-d4; o-Dioxybenzene-d4; o-Hydroquinone-d4; o-Hydroxyphenol-d4; o-Phenylenediol-d4; NSC 1573-d4; Catechol-d4

Database IDs

• PubChem SID: 162257986
• PubChem CID: 10630461

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: 11.559422 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid