4-(1,3-dithiolan-2-yl)phenol

• ChemBase ID: 86458
• Molecular Formular: C9H10OS2
• Molecular Mass: 198.3051
• Monoisotopic Mass: 198.01730694
• SMILES: S1C(c2ccc(cc2)O)SCC1
• Canonical SMILES: Oc1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2
• InChIKey: LTNPCGWCUVDEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)phenol
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)phenol
• Synonyms: 2-(4-Hydroxyphenyl)-1,3-dithiolane; 4-(1,3-Dithiolan-2-yl)phenol; 4-(1,3-Dithiolan-2-yl)phenol; 4-(1,3-二硫戊环)苯酚

Database IDs

• CAS Number: 22068-49-1
• MDL Number: MFCD00068127
• PubChem SID: 162073574
• PubChem CID: 97562

CALCULATED PROPERTIES

• Acid pKa: 9.479826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7358842
• LogD (pH = 7.4): 2.7323515
• Log P: 2.7359293
• Molar Refractivity: 55.9223 cm^3
• Polarizability: 21.85743 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 117-119°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%