Home > Compound List > Compound details
40248-84-8 molecular structure
click picture or here to close

3-sulfanylphenol

ChemBase ID: 13801
Molecular Formular: C6H6OS
Molecular Mass: 126.17624
Monoisotopic Mass: 126.01393581
SMILES and InChIs

SMILES:
c1cc(cc(c1)S)O
Canonical SMILES:
Oc1cccc(c1)S
InChI:
InChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKey:
DOFIAZGYBIBEGI-UHFFFAOYSA-N

Cite this record

CBID:13801 http://www.chembase.cn/molecule-13801.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-sulfanylphenol
IUPAC Traditional name
3-hydroxythiophenol
Synonyms
3-Sulphanylphenol
3-Mercaptophenol
3-Hydroxybenzenethiol
3-Hydroxythiophenol
3-Hydroxythiophenol
3-Mercaptophenol
3-羟基苯硫酚
3-巯基苯酚
CAS Number
40248-84-8
MDL Number
MFCD01317829
PubChem SID
160977108
24880452
PubChem CID
2736613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.047347  H Acceptors
H Donor LogD (pH = 5.5) 1.6590571 
LogD (pH = 7.4) 0.65661275  Log P 1.7628877 
Molar Refractivity 36.0487 cm3 Polarizability 13.972588 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
16-17 °C(lit.) expand Show data source
16-17°C expand Show data source
Boiling Point
242-243 °C(lit.) expand Show data source
242-243°C expand Show data source
Flash Point
96°C expand Show data source
Density
1.237 g/mL at 25 °C(lit.) expand Show data source
1.24 expand Show data source
Refractive Index
n20/D >1.6290(lit.) expand Show data source
Storage Warning
AIR SENSITIVE, STENCH, CORROSIVE expand Show data source
Irritant/Corrosive/Stench/Air Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Linear Formula
HSC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568899 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle