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1073-72-9 molecular structure
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4-(methylsulfanyl)phenol

ChemBase ID: 8638
Molecular Formular: C7H8OS
Molecular Mass: 140.20282
Monoisotopic Mass: 140.02958588
SMILES and InChIs

SMILES:
S(C)c1ccc(cc1)O
Canonical SMILES:
CSc1ccc(cc1)O
InChI:
InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey:
QASBCTGZKABPKX-UHFFFAOYSA-N

Cite this record

CBID:8638 http://www.chembase.cn/molecule-8638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylsulfanyl)phenol
IUPAC Traditional name
4-(methylthio)-phenol
Synonyms
4-(Methylthio)phenol
4-(Methylmercapto)phenol
4-(Methylmercapto)phenol
4-Hydroxythioanisole
4-(Methylsulphanyl)phenol
4-(Methylmercapto)phenol
4-(Methylthio)phenol
4-甲硫基苯酚
对羟基茴香硫醚
4-(甲硫基)苯酚
CAS Number
1073-72-9
EC Number
214-031-4
MDL Number
MFCD00002351
PubChem SID
24879113
160971945
PubChem CID
14086

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.417457  H Acceptors
H Donor LogD (pH = 5.5) 2.2978454 
LogD (pH = 7.4) 2.2937703  Log P 2.2978976 
Molar Refractivity 40.7978 cm3 Polarizability 15.815988 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
84-86(lit.) expand Show data source
84-87°C expand Show data source
85-87°C expand Show data source
86°C expand Show data source
Boiling Point
153-156 °C/20 mmHg(lit.) expand Show data source
153-156°C/20mm expand Show data source
153-156°C/20mm expand Show data source
Storage Warning
Harmful/Irritant/Stench/Store under Argon expand Show data source
TOXIC, STENCH expand Show data source
RTECS
SM1578500 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CH3SC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550426 external link
Packaging
25, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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