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637-89-8 molecular structure
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4-sulfanylphenol

ChemBase ID: 14978
Molecular Formular: C6H6OS
Molecular Mass: 126.17624
Monoisotopic Mass: 126.01393581
SMILES and InChIs

SMILES:
c1c(ccc(c1)O)S
Canonical SMILES:
Oc1ccc(cc1)S
InChI:
InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
InChIKey:
BXAVKNRWVKUTLY-UHFFFAOYSA-N

Cite this record

CBID:14978 http://www.chembase.cn/molecule-14978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-sulfanylphenol
IUPAC Traditional name
4-sulfanylphenol
Synonyms
4-Hydroxythiophenol
4-Mercaptophenol
4-Hydroxythiophenol
4-Mercaptophenol
4-Sulphanylphenol
4-Hydroxyphenyl mercaptan
4-Hydroxybenzenethiol
4-Hydroxythiophenol 98%
Monothiohydroquinone
4-Hydroxythiophenol
4-sulfanylphenol
4-羟基苯硫酚
4-巯基苯酚
对羟基苯硫酚
CAS Number
637-89-8
EC Number
211-307-6
MDL Number
MFCD00004850
Beilstein Number
2039306
PubChem SID
24879829
24856646
160978285
24882877
PubChem CID
240147

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0953374  H Acceptors
H Donor LogD (pH = 5.5) 1.6687362 
LogD (pH = 7.4) 0.6815985  Log P 1.7628877 
Molar Refractivity 36.0487 cm3 Polarizability 13.970119 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
33-35 °C(lit.) expand Show data source
33-35°C expand Show data source
33-37°C expand Show data source
34 - 35°C expand Show data source
Boiling Point
149-150 °C/25 mmHg(lit.) expand Show data source
149-150°C/25mm expand Show data source
256°C expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
110°C(230°F) expand Show data source
230 °F expand Show data source
Density
1.255 expand Show data source
Hydrophobicity(logP)
1.868 expand Show data source
Storage Warning
Air Sensitive expand Show data source
AIR SENSITIVE, IRRITANT-HARMFUL, STENCH expand Show data source
Corrosive/Harmful/Stench/Air Sensitive/Store under Argon/Keep Cold expand Show data source
RTECS
MX7175000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318-H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (GC) expand Show data source
90% expand Show data source
95% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HSC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216145 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 275395 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 559938 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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