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13287-76-8 molecular structure
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2-[(4-nitrophenyl)sulfanyl]ethan-1-ol

ChemBase ID: 8011
Molecular Formular: C8H9NO3S
Molecular Mass: 199.22696
Monoisotopic Mass: 199.03031415
SMILES and InChIs

SMILES:
C(O)CSc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
OCCSc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKey:
RVYZERYSWJUUJY-UHFFFAOYSA-N

Cite this record

CBID:8011 http://www.chembase.cn/molecule-8011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-nitrophenyl)sulfanyl]ethan-1-ol
IUPAC Traditional name
2-[(4-nitrophenyl)sulfanyl]ethanol
Synonyms
2-((4-Nitrophenyl)thio)ethanol
2-Hydroxyethyl 4-nitrophenyl sulfide
CAS Number
13287-76-8
MDL Number
MFCD00060548
PubChem SID
160971318
PubChem CID
83307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.477914  H Acceptors
H Donor LogD (pH = 5.5) 1.5916597 
LogD (pH = 7.4) 1.5916597  Log P 1.5916597 
Molar Refractivity 51.6329 cm3 Polarizability 19.573065 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-61°C expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL, STENCH expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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