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22068-49-1 molecular structure
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4-(1,3-dithiolan-2-yl)phenol

ChemBase ID: 86458
Molecular Formular: C9H10OS2
Molecular Mass: 198.3051
Monoisotopic Mass: 198.01730694
SMILES and InChIs

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

Cite this record

CBID:86458 http://www.chembase.cn/molecule-86458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
22068-49-1
MDL Number
MFCD00068127
PubChem SID
162073574
PubChem CID
97562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.479826  H Acceptors
H Donor LogD (pH = 5.5) 2.7358842 
LogD (pH = 7.4) 2.7323515  Log P 2.7359293 
Molar Refractivity 55.9223 cm3 Polarizability 21.85743 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116°C expand Show data source
117-119°C expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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