2-メルカプトベンゾチアゾール

2-メルカプトベンゾチアゾール · ニューマックスMBT · ブルカシットメルカプト · ブルカシットメルカプト/C · 2-ベンゾチアゾールチオール · ブルカシットM · ロタックス · メベチゾール

https://huagongshe.com/ja/chemical/697993

識別子と物理属性

CAS No.	149-30-4
分子式	C7H5NS2
平均分子量	167.3 g/mol
単同位体質量	166.98634116 g/mol
SMILES	S=c1[nH]c2ccccc2s1
InChIKey	YXIWHUQXZSMYRE-UHFFFAOYSA-N
PubChem CID	697993
ChEMBL	CHEMBL111654
ChEBI	CHEBI:34292
EC No.	205-736-8
DTXSID	DTXSID1020807
現地名	2-メルカプトベンゾチアゾール

化学・物理的性質

XLogP	2.4
極性表面積	69.4
水素結合供与体数	1
水素結合受容体数	2
回転可能結合数	0
重原子数	10
形式電荷	0
複雑度	158
Polymers	Plastics & Rubber -> Rubber Additives
SpringerMaterials Properties	Crystal structure
農薬	Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approvedPesticides -> Biocides -> Transformation products
LogP（分配係数）	log Kow = 2.412.42
臭い	Disagreeable odorDistinctive odor (depends on degree of purification)無臭
味	Bitter taste
密度	1.42 at 68 °F (NTP, 1992) - Denser than waterwill sink1.42 g/cu cm at 20 °C1.42 g/cm³1.42 @ 20°C
Color/Form	Pale, yellow monoclinic needles or leafletsYellowish powderPale yellow monoclinic needles from alcohol or methanolCream to light yellow solid
溶解度	less than 1 mg/mL at 66 °F (NTP, 1992)In water at 25 °C, 51 mg/L (pH 5), 118 mg/L (pH 7), 900 mg/L (pH 9)In pure water, 120 mg/L at 24 °Cin buffered creek water at 24 °C, 190 mg/L (pH 6.5), 230 mg/l (pH 7.5), 260 mg/L (pH 8.5)Solubility at 25 °C (g/100 mL) in alcohol: 2.0ether 1.0acetone 10.0benzene 1.0carbon tetrachloride <0.2naphtha <0.5. Moderately soluble in glacial acetic acid. Soluble in alkalies and alkali carbonate solutionsSoluble in dilute caustic soda, alcohol, acetone, benzene, chloroforminsoluble in water and gasoline.For more Solubility (Complete) data for 2-MERCAPTOBENZOTHIAZOLE (6 total), please visit the HSDB record page.0.12g/リットル<0.1 g/100 mL で 19 ºC
引火点	392 °F (NTP, 1992)243 °C
Animal Drugs	Active Ingredients (2-Mercaptobenzothiazole) -> FDA Greenbook
Endocrine Disruptors	Potential endocrine disrupting compound
融点	177-181 °C(lit.)
沸点	223°C (rough estimate)
蒸気圧	<0.000003 hPa (25 °C)
屈折率	1.6100 (estimate)
貯蔵条件	Store below +30°C.
外観・状態	粉
pKa（酸解離定数）	9.80±0.20(Predicted)
色	黄色
pH	7 (0.12g/l, H2O, 25℃)
爆発限界	15%(V)
Merck	14,5868
BRN	119484
ヘンリー定数	2.7×102 mol/(m3Pa) at 25℃, HSDB (2015)
安定性	安定。強力な酸化剤とは相容れない。可燃性。
InChI	1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey	YXIWHUQXZSMYRE-UHFFFAOYSA-N
SMILES	Sc1nc2ccccc2s1
LogP（分配係数）	2.86
CAS データベース	149-30-4(CAS DataBase Reference)
NISTの化学物質情報	2-Mercaptobenzothiazole(149-30-4)
EPAの化学物質情報	2-Mercaptobenzothiazole (149-30-4)

化学的特性

pale yellow monoclinic needle-like or flaky crystals with a disagreeable odor. Insoluble in water and gasoline, soluble in ethanol, ethyl ether, acetone, ethyl acetate, benzene, chloroform and dilute alkali solution.

安全性と法規制

GHS 分類	WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
規制情報	Chemical: 2(3H)-BenzothiazolethioneHazard Traits - Carcinogenicity2(3H)-Benzothiazolethione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(3H)-Benzothiazolethione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)2007/442Status: Active Update: 31-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/134322-Mercaptobenzothiazole: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Mercaptobenzothiazole and its salts: Human health tier II assessment
輸送ラベル（DOT）	Poison
火災危険	This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
健康有害性	SYMPTOMS: Symptoms of exposure to this compound may include allergic contact dermatitis. Skin contact may also lead to sensitization. Eye contact can cause irritation.
有害性の概要	A rubber accelerator, MBT is the most common cause of shoe allergy and second to the thiurams as the cause of glove contact dermatitis. [Marks, p. 100-2] An eye irritantMay cause skin sensitization[ICSC] Mice show severe liver damage after high-dose feeding for 1 week[AIHA] See Carcinogenicity of some industrial chemicals, Volume 115. [IARC, News Release, 23 February 2016]
FDA 要件	2-Mercaptobenzothiazole is an indirect food additive for use only as a component of adhesives.2-Mercaptobenzothiazole solution. Opthalmic and topical dosage form new animal drugs. ... Indications for use. For dogs as an aid in the treatment of hot spots (moist dermatitis) and as first aid for scrapes and abrasions.

用途

解説

2(3H)-benzothiazolethion．C7H5NS2(167.26)．アニリン，二硫化炭素，硫黄を高圧加熱するか，フェニルチオ尿素と硫黄とを加熱すると得られる．不快臭のある淡黄色の針状晶．融点180 ℃．d 1.41．2-メルカプトベンゾチアゾールは，酢酸に易溶，アルカリ水溶液に可溶，有機溶媒に微溶．水に不溶．重金属イオンと不活性の錯体をつくるので，それらの重量分析試薬に用いられる．ゴムの加硫促進剤，殺菌剤に用いられる．LD50 1851 mg/kg(マウス，経口)．森北出版「化学辞典（第2版）

用途

有機合成(和光試薬時報Vol.65 No.4,p.30(1997))。

用途

有機ゴム薬品(加硫促進剤) (NITE CHRIP)

説明

Mercaptobenzothiazole is a rubber chemical, an accelerant of vulcanization. It is contained in the "mercapto mix". The most frequent occupational categories are metal industry, homemakers, health services and laboratories, building industries, and shoemakers. It is also used as a corrosion inhibitor in cutting fluids or in releasing fluids used in the pottery industry.

使用

2-Mercaptobenzothiazole (MBT) is an industrial chemical that is used principally in the manufacture of rubber.Vulcanization accelerator for type of rubber usually used in the production of household rubber gloves rather than medical rubber gloves; corrosion inhibitor in metal-working fluids, detergents, antifreeze, and photographic emulsions. In addition, 2-MBT is formed as a reaction product from some vulcanisation accelerators in elastomer production.

一般的な説明

Pale yellow to tan crystalline powder with a disagreeable odor.

製法・合成法

製造方法

2-Mercaptobenzothiazole is produced by reacting aniline, carbon disulfide, and sulfur at high temperature and pressure; the product is then purified by dissolution in a base to remove the dissolved organics. Re-precipitation is achieved by the addition of acid (Kirk-Othmer, 1982; NTP, 1988).Refined 2-mercaptobenzothiazole was produced by recrystallization from 2-mercaptobenzothiazole with industrial grade and oxidized to 2,2'-dithiobis(benzothiazole), using oxygen as an oxidant, nitric oxide as a oxygen carrier and alcohols as solvents, in a circulating fluidized reactor under one-step oxidation. 2,2'-Dithiobis(benzothiazole) was thus obtained with high purity up to 99 %, melting point at 183 oC, high yield over 98 %, through the optimization of reaction parameters as reaction time, temperature, reactants ratio, with less waste generation and emission during the production process. Alcohol solvents can be reused after purification.http://dx.doi.org/10.14233/ajchem.2013.14030

純化方法

Crystallise it repeatedly from 95% EtOH, or purify it by incomplete precipitation by dilute H2SO4 from a basic solution, followed by several crystallisations from acetone/H2O or *benzene. It complexes with Ag, Au, Bi, Cd, Hg, Ir, Pt, and Tl. [Beilstein 27 II 233, 27 III/IV 2709.]