Home > Compound List > Compound details
1121-24-0 molecular structure
click picture or here to close

2-sulfanylphenol

ChemBase ID: 9792
Molecular Formular: C6H6OS
Molecular Mass: 126.17624
Monoisotopic Mass: 126.01393581
SMILES and InChIs

SMILES:
c1ccc(c(c1)S)O
Canonical SMILES:
Oc1ccccc1S
InChI:
InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKey:
VMKYTRPNOVFCGZ-UHFFFAOYSA-N

Cite this record

CBID:9792 http://www.chembase.cn/molecule-9792.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanylphenol
IUPAC Traditional name
O-mercaptophenol
Synonyms
2-Hydroxythiophenol
Monothiocatechol
2-Hydroxythiophenol
2-sulfanylphenol
2-Hydroxythiophenol
2-Mercaptophenol
2-Mercaptophenol
2-Hydroxythiophenol 98%
2-羟基硫代苯酚
2-羟基苯硫酚
2-巯基苯酚
CAS Number
1121-24-0
EC Number
214-326-8
MDL Number
MFCD00040447
Beilstein Number
1280884
PubChem SID
160973099
24870269
PubChem CID
70718

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0077515  H Acceptors
H Donor LogD (pH = 5.5) 1.6504322 
LogD (pH = 7.4) 0.6377235  Log P 1.7628877 
Molar Refractivity 36.0487 cm3 Polarizability 13.977394 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
19°C expand Show data source
19°C expand Show data source
Boiling Point
217°C expand Show data source
88-90°C/8mm expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
97°C expand Show data source
97°C(206°F) expand Show data source
Density
1.22 expand Show data source
1.220 expand Show data source
1.255 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6060 expand Show data source
1.6140 expand Show data source
n20/D 1.6060(lit.) expand Show data source
Hydrophobicity(logP)
1.868 expand Show data source
Storage Warning
Air Sensitive expand Show data source
AIR SENSITIVE, TOXIC, STENCH, CORROSIVE expand Show data source
Toxic/Corrosive/Air Sensitive/Store under inert gas expand Show data source
RTECS
SL7375000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2927 expand Show data source
UN2922 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
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
H301-H314-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2927 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
HSC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465348 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