3-(methylsulfanyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

- 3-(Methylthio)benzoic acid
- 3-(Methylsulfanyl)benzoic acid
- 3-methylsulfanylbenzoic acid
- 3-(methylthio) benzoic acid
- Benzoic acid, 3-(methylthio)-
- Benzoic acid, m-(methylthio)-
- 3-Mercaptobenzoic acid S-methyl ether
- 3-(Methylthio)BenzoicAcid
- 3-Methylsulfanyl-benzoic acid
- PZGADOOBMVLBJE-UHFFFAOYSA-N
- PubChem10679
- Benzoic acid,3-(methylthio)-
- PZGADOOBMVLBJE-UHFFFAOYSA-
- NSC2937
- 3-(Methylsulfanyl)benzo
- 3-(Methylthio)benzoic acid (ACI)
- Benzoic acid, m-(methylthio)- (6CI, 7CI, 8CI)
- Benzoic acid, m-methylmercapto- (4CI)
- 3-Methanesulfanylbenzoic acid
- m-Methylthiobenzoic acid
- NSC 2937
- MFCD00156993
- J-510899
- M1853
- 3-(Methylsulfanyl)benzoic acid #
- 3-(Methylthio)benzoic acid, 98%
- EN300-124826
- A864376
- NSC-2937
- 3-(Methylthio)benzoic acid, 97%
- W-203877
- AC-16447
- FT-0649517
- SCHEMBL659462
- SY115628
- F2182-0138
- 3-Methylthio Benzoic Acid
- FD7334
- 9F9KVQ2KQE
- AKOS005208556
- FT-0659385
- 3-BROMO-N-HYDROXYBENZENECARBOXYMIDOYLCHLORIDE
- DTXSID60277574
- CS-W010791
- PS-6186
- InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- AMY15150
- Benzoic acid, m-methylmercapto-
- OVP
- CHEMBL69340
- Z1201631828
- 825-99-0
- DB-031919
- DB-021727
- 3-(methylsulfanyl)benzoic acid
- MDL： MFCD00156993
- Inchi： 1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key： PZGADOOBMVLBJE-UHFFFAOYSA-N
- SMILES： O=C(C1C=C(SC)C=CC=1)O

Computed Properties

Exact Mass: 168.025
Monoisotopic Mass: 168.025
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Heavy Atom Count: 11
Rotatable Bond Count: 2
Complexity: 147
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count : 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Surface Charge: 0
Tautomer Count: nothing
XLogP3: 2.7
Topological Polar Surface Area: 62.6

Experimental Properties

Color/Form: Not determined
Density: 1.3±0.1 g/cm3
Melting Point: 126.0 to 130.0 deg-C
Boiling Point: 321.5°C at 760 mmHg
Flash Point: 148.2±23.2 °C
Refractive Index: 1.612
PSA: 62.60000
LogP: 2.10670
Solubility: Not determined
Vapor Pressure: 0.0±0.7 mmHg at 25°C

3-(methylsulfanyl)benzoic acid Security Information

Symbol:
Prompt：warning
Signal Word：Warning
Hazard Statement： H315-H319
Warning Statement： P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazardous Material transportation number：NONH for all modes of transport
WGK Germany：3
Safety Instruction： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
Storage Condition：Sealed in dry,Room Temperature(BD80752)

3-(methylsulfanyl)benzoic acid Pricemore >>

Related Categories	No.	Product Name	Cas No.	Purity	Specification	Price	update time
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.	M136480-1g	3-(methylsulfanyl)benzoic acid	825-99-0	≥98.0%(GC)	1g	￥108.90	2023-09-02
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.	M136480-25g	3-(methylsulfanyl)benzoic acid	825-99-0	≥98.0%(GC)	25g	￥1668.90	2023-09-02
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.	M136480-5g	3-(methylsulfanyl)benzoic acid	825-99-0	≥98.0%(GC)	5g	￥432.90	2023-09-02
Chemenu	CM161057-25g	3-(Methylsulfanyl)benzoic acid	825-99-0	95%	25g	$359	2021-06-16
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.	R027758-1g	3-(methylsulfanyl)benzoic acid	825-99-0	98%	1g	￥456	2024-05-21
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.	R027758-25g	3-(methylsulfanyl)benzoic acid	825-99-0	98%	25g	￥6230	2024-05-21
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.	R027758-5g	3-(methylsulfanyl)benzoic acid	825-99-0	98%	5g	￥1558	2024-05-21
Matrix Scientific	135311-1g	3-(Methylsulfanyl)benzoic acid, 95%+	825-99-0	95%	1g	$101.00	2023-09-10
Matrix Scientific	135311-2.500g	3-(Methylsulfanyl)benzoic acid, 95%+	825-99-0	95%	2.500g	$215.00	2023-09-10
Matrix Scientific	135311-5g	3-(Methylsulfanyl)benzoic acid, 95%+	825-99-0	95%	5g	$323.00	2023-09-10

3-(methylsulfanyl)benzoic acid Production Method

Production Method 1

73771-35-4

825-99-0

Reaction Conditions

1.1 Reagents: Chromic acid (H2Cr2O7), compd. with 1H-benzimidazole (1:2) Solvents: Dimethyl sulfoxide ; 20 h, rt
1.2 Reagents: Sodium hydroxide ; basified
1.3 Reagents: Hydrochloric acid Solvents: Water ; cooled

Reference

Kinetics and correlation analysis of reactivity in the oxidation of substituted benzaldehydes by benzimidazolium dichromate

Kumar, R.; et al, Oxidation Communications, 2014, 37(2), 424-439

Production Method 2

4869-59-4

825-99-0

Reaction Conditions

1.1 Reagents: Potassium carbonate Solvents: Acetone

Reference

Analysis of structure-activity relationships for the 'A-region' of N-(4-t-butylbenzyl)-N'-[4-(methylsulfonylamino)benzyl]thiourea analogues as TRPV1 antagonists

Lee, Jeewoo; et al, Bioorganic & Medicinal Chemistry Letters, 2005, 15(18), 4136-4142

Production Method 3

33733-73-2

825-99-0

Reaction Conditions

1.1 Reagents: Butyllithium Solvents: Diethyl ether , Hexane ; 2 h, 0 °C
1.2 24 h
1.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
1.4 Reagents: Hydrochloric acid Solvents: Water ; rt

Reference

Metallation reactions. Part 35: A change of the regiochemistry in the metallation of (alkylthio)arenes

Cabiddu, Maria G.; et al, Tetrahedron, 2004, 60(17), 3915-3920

Production Method 4

99-05-8

825-99-0

Reaction Conditions

1.1 Reagents: Sodium nitrate , Hydrochloric acid ; rt
1.2 Reagents: Potassium ethylxanthate , Sodium carbonate Solvents: Water ; neutralized, 70 °C
1.3 Reagents: Sodium hydroxide Solvents: Water ; 5 h, reflux

Reference

Spectroscopic evidence for steric enhancement of resonance in rhodium(III) chloride complexes

Babu, Penke Vijaya; et al, World Journal of Pharmaceutical Research, 2017, 6(10), 901-923

Production Method 5

90345-62-3

825-99-0

Reaction Conditions

1.1 Reagents: Hydrogen peroxide Catalysts: Bromoperoxidase Solvents: Isopropanol

Reference

Asymmetric sulfoxidation catalyzed by a vanadium bromoperoxidase: substrate requirements of the catalyst

Andersson, Malin A.; et al, Tetrahedron, 1998, 54(50), 15293-15304

Production Method 6

73771-35-4

825-99-0

Reaction Conditions

1.1 Reagents: Chromate(1-), chlorotrioxo-, (T-4)-, hydrogen, compd. with quinoline (1:1:1) Catalysts: p-Toluenesulfonic acid Solvents: Dimethyl sulfoxide ; 15 h, 318 K

Reference

Correlation analysis of reactivity in the oxidation of substituted benzaldehydes by quinolinium chlorochro mate: a kinetic approach

Choudhary, A.; et al, International Journal of Chemistry (Mumbai, 2016, 5(2), 189-200

3-(methylsulfanyl)benzoic acid Raw materials

3-(methylsulfanyl)benzoic acid Preparation Products

3-(methylsulfanyl)benzoic acid (825-99-0)

3-(methylsulfanyl)benzoic acid Suppliers

Amadis Chemical Company Limited

Gold Member

Audited Supplier

(CAS:825-99-0)3-(methylsulfanyl)benzoic acid

Order Number:A864376

Stock Status:in Stock

Quantity:25g

Purity:99%

Pricing Information Last Updated:Friday, 30 August 2024 08:46

Price ($):206.0

Email:[email protected]

Product Official Link

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Cas no 825-99-0 (3-(methylsulfanyl)benzoic acid)

3-(methylsulfanyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

Computed Properties

Experimental Properties

3-(methylsulfanyl)benzoic acid Security Information

3-(methylsulfanyl)benzoic acid Pricemore >>

3-(methylsulfanyl)benzoic acid Production Method

Production Method 1

Production Method 2

Production Method 3

Production Method 4

Production Method 5

Production Method 6

3-(methylsulfanyl)benzoic acid Raw materials

3-(methylsulfanyl)benzoic acid Preparation Products

3-(methylsulfanyl)benzoic acid Suppliers

3-(methylsulfanyl)benzoic acid Related Literature

Related Categories

825-99-0 (3-(methylsulfanyl)benzoic acid) Related Products