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38360-81-5 molecular structure
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3,5-dimethylbenzene-1-thiol

ChemBase ID: 8477
Molecular Formular: C8H10S
Molecular Mass: 138.23
Monoisotopic Mass: 138.05032132
SMILES and InChIs

SMILES:
Cc1cc(C)cc(c1)S
Canonical SMILES:
Cc1cc(C)cc(c1)S
InChI:
InChI=1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChIKey:
CESBAYSBPMVAEI-UHFFFAOYSA-N

Cite this record

CBID:8477 http://www.chembase.cn/molecule-8477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzene-1-thiol
IUPAC Traditional name
3,5-dimethylbenzenethiol
Synonyms
3,5-Dimethylbenzenethiol
m-Xylene-5-thiol
5-Mercapto-m-xylene
3,5-Dimethylthiophenol
3,5-Dimethylthiophenol
3,5-Dimethylbenzenethiol
3,5-Dimethylthiophenol
3,5-dimethylbenzene-1-thiol
3,5-二甲基硫代苯酚
3,5-二甲基硫代苯酚
3,5-二甲基苯硫酚
CAS Number
38360-81-5
EC Number
253-901-8
MDL Number
MFCD00040226
Beilstein Number
3233085
PubChem SID
24874284
160971784
PubChem CID
117548

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.858282  H Acceptors
H Donor LogD (pH = 5.5) 3.075381 
LogD (pH = 7.4) 2.4951653  Log P 3.0932958 
Molar Refractivity 44.1502 cm3 Polarizability 16.936592 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127.5 °C/50 mmHg(lit.) expand Show data source
127.5°C/50mm expand Show data source
127°C/50mm expand Show data source
96°C/12mm expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C expand Show data source
85°C(185°F) expand Show data source
Density
1.015 expand Show data source
1.015 g/mL at 25 °C(lit.) expand Show data source
1.020 expand Show data source
Refractive Index
1.5675 expand Show data source
n20/D 1.568(lit.) expand Show data source
Storage Warning
IRRITANT, STENCH expand Show data source
Toxic/Harmful/Stench/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Purity
90% expand Show data source
97% expand Show data source
Linear Formula
(CH3)2C6H3SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522929 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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