2,4-Dimethylbenzenethiol [C8H10S]

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Reaxys ID 2040351 View in Reaxys

1/1 CAS Registry Number: 13616-82-5 Chemical Name: 2,4-dimethyl-thiophenol; 4-methyl-2-methylthiophenol; 2,4 -dimethylbenzenethiol; 2,4-dimethyl-benzenethiol; 2,4-dimethylbenzenethiol; 2,4-dimethyl thiophenol; 2,4-dimethylthiophenol, Linear Structure Formula: HSC6H3(CH3)2 Molecular Formula: C8H10S Molecular Weight: 138.233 Type of Substance: isocyclic InChI Key: AMNLXDDJGGTIPL-UHFFFAOYSA-N Note:

HS

Substance Label (34) Label References 1

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2,4-DMTP

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Table 2, entry 3, prod.

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4e

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1d

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p. 4

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VII

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Tab. II, No. 9

Godt,H.C.; Wann,R.E.; Journal of Organic Chemistry; vol. 26; (1961); p. 4047 - 4051, View in Reaxys

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Patent-Specific Data (6) Location in Patent References Patent; Qufu Normal University; Wang Hua; Wei Wei; Zhu Minghui; Cui Huanhuan; Wang Leilei; (14 pag.); CN107033106; (2017); (A) Chinese, View in Reaxys Patent; The Chinese People's Liberation Army 63975 Unit; Xiao Junhua; Bi Xiaojing; Li Junchen; Wang Hongmei; (13 pag.); CN104844648; (2017); (B) Chinese, View in Reaxys Page/Page column

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Claim

Patent; Cavalier Discovery; US2003/82101; (2003); (A1) English, View in Reaxys; Patent; Zambon Group S.p.A.; US5198557; (1993); (A) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

3.063

H Bond Donors

0

H Bond Acceptors

0

Rotatable Bonds

0

TPSA

38.8

Lipinski Number

4

Veber Number

2

Boiling Point (12) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

Comment (Boiling Point)

207 - 209

References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys

84.5 - 86

10

Faber, Wijnand S.; Kok, Johan; De Lange, Ben; Feringa, Ben L.; Tetrahedron; vol. 50; nb. 16; (1994); p. 4775 - 4794, View in Reaxys

74 - 76

4

Oae, Shigeru; Togo, Hideo; Bulletin of the Chemical Society of Japan; vol.

56; nb. 12; (1983); p. 3802 - 3812, View in Reaxys

212

Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys

90 - 91

13

Morizur; Bulletin de la Societe Chimique de France; (1964); p. 1331,1336, View in Reaxys; Morizur; Pallaud; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 253; (1961); p. 494, View in Reaxys

107

22

Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol.

12; nb. 1; (1961); p. 165,166-167, View in Reaxys

80.5

9

Godt,H.C.; Wann,R.E.; Journal of Organic Chemistry; vol. 26; (1961); p.

4047 - 4051, View in Reaxys

93

12

Uhlenbroek,J.H.; Recueil des Travaux Chimiques des Pays-Bas; vol. 80; (1961); p. 1057 - 1065, View in Reaxys

127

50

Bartkus et al.; Journal of Organic Chemistry; vol. 22; (1957); p. 1185, View in Reaxys

92 - 94

15

Truce; Norman; Journal of the American Chemical Society; vol. 75; (1953); p. 6023, View in Reaxys

212 - 214 207 - 208

Ruhemann; Chemische Berichte; vol. 46; (1913); p. 3393, View in Reaxys fluessig.

Gattermann; Chemische Berichte; vol. 32; (1899); p. 1156, View in Reaxys

Refractive Index (2)

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Refractive Index

Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]

References

1.5654

589

30

Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys

1.571

589

20

Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol.

12; nb. 1; (1961); p. 165,166-167, View in Reaxys

Density (2) 1 of 2

Density [g·cm-3]

1.024

Reference Temperature [°C]

4

Measurement Temperature 30 [°C] Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys 2 of 2

Density [g·cm-3]

1.027

Reference Temperature [°C]

4

Measurement Temperature 20 [°C] Almasi et al.; Acad. Repub. Pop. Rom., Fil. Cluj, Stud. Cercet. Chim.; vol. 12; nb. 1; (1961); p. 165,166-167, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties yellow colourless

References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys

supporting informa- Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; tion vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys

Electrical Moment (1) 1 of 1

Description (Electrical Moment)

Dipole moment

Comment (Electrical Moment)

μ

Baliah; Uma; Indian Journal of Chemistry; vol. 10; (1972); p. 395,396-398, View in Reaxys Further Information (1) Description (FurReferences ther Information) Further information Gol'dfarb et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); (1966); p. 1371,1373; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; (1966); p. 1432, View in Reaxys Magnetic Susceptibility (1) References Baliah; Srinivasan; Indian Journal of Chemistry; vol. 9; (1971); p. 215, View in Reaxys NMR Spectroscopy (6) 1 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys 2 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

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Solvents (NMR Spectroscopy)

chloroform-d1

Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys 3 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 500 scopy) [MHz] Location

supporting information

Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys 4 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 125 scopy) [MHz] Location

supporting information

Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys 5 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Faber, Wijnand S.; Kok, Johan; De Lange, Ben; Feringa, Ben L.; Tetrahedron; vol. 50; nb. 16; (1994); p. 4775 - 4794, View in Reaxys 6 of 6

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CCl4

Oae, Shigeru; Togo, Hideo; Bulletin of the Chemical Society of Japan; vol. 56; nb. 12; (1983); p. 3802 - 3812, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat liquid

Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry) electron impact (EI); liquid chromatography mass

References Patil, Yogesh; Shingare, Ramesh; Chakraborty, Shakti; Borkute, Rachana; Sarkar, Dhiman; Madje, Balaji; Journal of Chemical Sciences; vol. 130; nb. 3; (2018); Art.No: 22, View in Reaxys

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spectrometry (LCMS); spectrum EI (Electron impact); Spectrum

supporting informa- Komeyama, Kimihiro; Aihara, Kiyoto; Kashihara, Tetsuya; Takaki, Ken; Chemistry Letters; tion vol. 40; nb. 11; (2011); p. 1254 - 1256, View in Reaxys

Fluorescence Spectroscopy (4) Description (Fluo- Solvent (Fluoresrescence Spectrocence Spectroscoscopy) py)

Comment (Fluores- References cence Spectroscopy)

Fluorescence lifetime

ambient temperature. Object(s) of Study: solvent dependence

Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys

Fluorescence quantum yield

ambient temperature. Object(s) of Study: solvent dependence

Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys

Maxima

ethanol

ambient temperature

Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys

Maxima

acetonitrile

ambient temperature

Riyad, Yasser M.; Naumov, Sergej; Hermann, Ralf; Brede, Ortwin; Physical Chemistry Chemical Physics; vol. 8; nb. 14; (2006); p. 1697 1706, View in Reaxys

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