Home > Compound List > Compound details
108-40-7 molecular structure
click picture or here to close

3-methylbenzene-1-thiol

ChemBase ID: 9738
Molecular Formular: C7H8S
Molecular Mass: 124.20342
Monoisotopic Mass: 124.03467126
SMILES and InChIs

SMILES:
c1cc(cc(c1)C)S
Canonical SMILES:
Cc1cccc(c1)S
InChI:
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey:
WRXOZRLZDJAYDR-UHFFFAOYSA-N

Cite this record

CBID:9738 http://www.chembase.cn/molecule-9738.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbenzene-1-thiol
IUPAC Traditional name
3-methylbenzenethiol
Synonyms
m-Thiocresol
3-Thiocresol
3-Methylbenzenethiol
3-Thiocresol
3-Methylthiophenol 98%
m-Thiocresol
3-Methylbenzenethiol
3-Mercaptotoluene
3-Methylthiophenol
m-Thiocresol
3-methylbenzene-1-thiol
间硫甲酚
3-甲基苯硫酚
间硫甲酚
CAS Number
108-40-7
EC Number
203-578-4
MDL Number
MFCD00004843
Beilstein Number
1851959
Merck Index
149325
PubChem SID
160973045
24900086
PubChem CID
7930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.5576954  LogD (pH = 7.4) 1.9182668 
Log P 2.5798743  Molar Refractivity 39.109 cm3
Polarizability 15.171022 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 6.7632313  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
<-20°C expand Show data source
Boiling Point
100-101°C/30mm expand Show data source
196 °C(lit.) expand Show data source
196°C expand Show data source
196°C expand Show data source
Flash Point
163.4 °F expand Show data source
72°C(161°F) expand Show data source
73 °C expand Show data source
Density
1.044 expand Show data source
1.044 g/mL at 25 °C(lit.) expand Show data source
1.644 expand Show data source
Refractive Index
1.5762 expand Show data source
n20/D 1.5762(lit.) expand Show data source
Hydrophobicity(logP)
3.034 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Stench expand Show data source
TOXIC, STENCH expand Show data source
RTECS
XT8700000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 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
Packing Group
III expand Show data source
Risk Statements
20/21/22-37/38-41 expand Show data source
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
9-23-26-36/37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335-H400 expand Show data source
H331-H302-H312-H315-H335-H318-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T28517 external link
Packaging
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