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Molecule
ID:8477
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₁₀S
Molecular Mass
138.23
Exact Mass
138.05032132
Charge
0
InChI
InChI=1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChIKey
CESBAYSBPMVAEI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)S
Isomeric Smiles
Cc1cc(C)cc(c1)S
Calculated Properties
JChem
Acid pKa
6.858282
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.075381
LogD (pH = 7.4)
2.4951653
Log P
3.0932958
Molar Refractivity
44.1502
Polarizability
16.936592
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC Traditional name
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IUPAC name
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Properties
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Physical Property
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Product Information
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR0053
Matrix Scientific
004102
Maybridge
SB01213
Alfa Aesar
L08403
Sigma Aldrich
522929
Chemik
CHB78241
Academic Data
PubChem
117548
Names and Identifiers
Synonyms
3,5-Dimethylthiophenol
m-Xylene-5-thiol
5-Mercapto-m-xylene
3,5-Dimethylbenzenethiol
3,5-dimethylbenzene-1-thiol
3,5-Dimethylthiophenol
3,5-二甲基硫代苯酚
3,5-Dimethylbenzenethiol
3,5-二甲基硫代苯酚
3,5-二甲基苯硫酚
3,5-Dimethylthiophenol
IUPAC Traditional name
3,5-dimethylbenzenethiol
IUPAC name
3,5-dimethylbenzene-1-thiol
Registration numbers
EC Number
253-901-8
CAS Number
38360-81-5
MDL Number
MFCD00040226
Beilstein Number
3233085
PubChem SID
24874284
160971784
PubChem CID
117548
Properties
Physical Property
Boiling Point
127.5°C/50mm
Source
96°C/12mm
Source
127.5 °C/50 mmHg(lit.)
Source
127°C/50mm
Source
Density
1.015
Source
1.020
Source
1.015 g/mL at 25 °C(lit.)
Source
Refractive Index
1.5675
Source
n20/D 1.568(lit.)
Source
Flash Point
85°C
Source
185 °F
Source
85 °C
Source
85°C(185°F)
Source
Product Information
Purity
97%
Source
90%
Source
Linear Formula
(CH3)2C6H3SH
Source
Safety Information
TSCA Listed
true
Source
是
Source
Storage Warning
IRRITANT, STENCH
Source
Toxic/Harmful/Stench/Keep Cold/Store under Argon
Source
MSDS Link
Download link
Source
Download link
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
-
H227
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P260
-P280H-
P305+P351+P338
-
P309
-
P310
Source
German water hazard class
3
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
Risk Statements
22
-
36/37/38
Source
20/21/22
-
36/37/38
Source
Safety Statements
26
Source
23
-
26
-
36/37
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Hazard Class
6.1
Source
UN Number
UN2810
Source
Packing Group
III
Source
Molecule Details
Sigma Aldrich
522929
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
MDL Number
•
Beilstein Number
•
PubChem SID
•
PubChem CID
Harmful (Xn)
