CAS No.6948-34-1,6-METHYLBENZOTHIOPYRAN-4(4H)-ONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6948-34-1
Name:	6-METHYLBENZOTHIOPYRAN-4(4H)-ONE
Article Data:	23

Formula:	C₁₀H₁₀OS
Molecular Weight:	178.255
Synonyms:	Thiochroman-4-one,6-methyl- (6CI,8CI);6-Methylthiochroman-4-one;NSC 55761;
EINECS:	230-114-8
Density:	1.2 g/cm³
Melting Point:	41-45 °C(lit.)
Boiling Point:	326.2 °C at 760 mmHg
Flash Point:	177 °C
Safety:	22-24/25
PSA:	42.37000
LogP:	2.67350

Synthetic route

: 13739-35-0
3-[(4-methylphenyl)thio]propionic acid

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With sulfuric acid at 20℃; for 12h;	93%
With PPA for 0.0166667h; microwave irradiation;	85%
With sulfuric acid at 5 - 20℃;	70%

: 3-(p-tolylthio)propanoyl chloride

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
aluminium trichloride In carbon disulfide for 3h; Ambient temperature;	89%

: 7664-93-9
sulfuric acid

: 13739-35-0
3-[(4-methylphenyl)thio]propionic acid

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
at 20℃;

: 10486-08-5
sodium p-thiocresolate

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 85 percent / 0.06 h / microwave irradiation 2: 85 percent / polyphosphoric acid / 0.02 h / microwave irradiation View Scheme

: 106-45-6
para-thiocresol

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 20 °C View Scheme
Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 60 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydroxide / Microwave irradiation 2: sulfuric acid View Scheme

: 107-94-8
chloropropionic acid

: 106-45-6
para-thiocresol

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Stage #1: chloropropionic acid; para-thiocresol With sodium hydroxide In water Stage #2: With sulfuric acid

: 6948-34-1
6-methyl-thiochroman-4-one

: C10H12OS

Conditions

Conditions	Yield
With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	99%

: 6948-34-1
6-methyl-thiochroman-4-one

: 1253657-70-3
C10H12OS

Conditions

Conditions	Yield
With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	99%
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; sodium formate; chitosan In water; isopropyl alcohol at 20℃; for 46h; Green chemistry; enantioselective reaction;	n/a

: 6948-34-1
6-methyl-thiochroman-4-one

: 100-52-7
benzaldehyde

: 3-benzylidene-6-methylthiochroman-4-one

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 20℃; for 3h;	96%

: 6948-34-1
6-methyl-thiochroman-4-one

: 42244-87-1
6-methyl-4-oxothiochroman S-oxide

Conditions

Conditions	Yield
With dihydrogen peroxide at 70℃; for 1h;	93%
With dihydrogen peroxide; acetic acid
With dihydrogen peroxide; zinc dibromide In methanol; water at 20℃; for 6h; Air atmosphere;	45 %Chromat.

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Specification

This chemical is called 6-Methylbenzothiopyran-4(4H)-one, and it can also be named as 6-Methylthiochroman-4-one. With the molecular formula of C₁₀H₁₀OS, its molecular weight is 178.25. The CAS registry number of this chemical is 6948-34-1.

Other characteristics of the 6-Methylbenzothiopyran-4(4H)-one can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 69.03; (6)ACD/BCF (pH 7.4): 69.03; (7)ACD/KOC (pH 5.5): 721.07; (8)ACD/KOC (pH 7.4): 721.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 51.54 cm³; (15)Molar Volume: 148.5 cm³; (16)Polarizability: 20.43×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 177 °C; (20)Enthalpy of Vaporization: 56.84 kJ/mol; (21)Boiling Point: 326.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000219 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1c2c(SCC1)ccc(c2)C
2.InChI: InChI=1/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3
3.InChIKey: BYWVVMGBFKFYMY-UHFFFAOYAF