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13616-82-5 molecular structure
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2,4-dimethylbenzene-1-thiol

ChemBase ID: 8479
Molecular Formular: C8H10S
Molecular Mass: 138.23
Monoisotopic Mass: 138.05032132
SMILES and InChIs

SMILES:
c1(cc(c(cc1)S)C)C
Canonical SMILES:
Cc1ccc(c(c1)C)S
InChI:
InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChIKey:
AMNLXDDJGGTIPL-UHFFFAOYSA-N

Cite this record

CBID:8479 http://www.chembase.cn/molecule-8479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethylbenzene-1-thiol
IUPAC Traditional name
2,4-dimethylbenzenethiol
Synonyms
2,4-Dimethylthiophenol
2,4-Dimethylbenzenethiol
2,4-Dimethylbenzenethiol
4-Thio-m-xylene
4-Mercapto-m-xylene
2,4-Dimethylphenyl mercaptan
2,4-Dimethylthiophenol 95%
2,4-Dimethylthiophenol
2,4-Dimethylthiophenol
2,4-二甲基巯基苯酚
2,4-二甲基苯硫酚
CAS Number
13616-82-5
EC Number
237-100-0
MDL Number
MFCD00010019
PubChem SID
160971786
24856648
PubChem CID
83617

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.890632  H Acceptors
H Donor LogD (pH = 5.5) 3.0766406 
LogD (pH = 7.4) 2.5164716  Log P 3.0932958 
Molar Refractivity 44.1502 cm3 Polarizability 16.93588 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
207-208 °C(lit.) expand Show data source
207-208°C expand Show data source
207-208°C expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
58°C expand Show data source
87°C(189°F) expand Show data source
Density
1.020 expand Show data source
1.022 expand Show data source
1.022 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.569 expand Show data source
1.5690 expand Show data source
1.5698 expand Show data source
n20/D 1.569(lit.) expand Show data source
Storage Warning
Flammable/Toxic/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT, STENCH expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
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
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95% expand Show data source
Linear Formula
(CH3)2C6H3SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 275441 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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