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2-アミノベンゾチアゾール

Benzo(d)thiazol-2-amine

HCID 8706
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
136-95-8
標準SMILES
Nc1nc2ccccc2s1
InChIKey
UHGULLIUJBCTEF-UHFFFAOYSA-N
分子式
C7H6N2S
平均分子量
150.2 g/mol
単同位体質量
150.02516937

概要

2-aminobenzothiazole is an odorless gray to white powder. (NTP, 1992)

名称と識別子

優先名称
Benzo(d)thiazol-2-amine
IUPAC
1,3-benzothiazol-2-amine
現地名
2-アミノベンゾチアゾール
英語名
2-Benzothiazolamine
分子式
C7H6N2S
分子量
150.2

名称と別名

benzo[d]thiazol-2-amineBenzo(d)thiazol-2-amineRefChem:4651002-AMINOBENZOTHIAZOLE136-95-82-Benzothiazolamine1,3-Benzothiazol-2-amineBenzothiazol-2-ylamine2-AminobenzthiazoleBenzothiazole-2-ylamine2-BenzothiazolylamineBenzothiazole, 2-amino-
名称をさらに表示
2-アミノベンゾチアゾールベンゾチアゾール-2-アミン2-ベンゾチアゾールアミン2-アミノベンゾチアゾル2アミノベンゾチアゾ-ル2‐アミノベンゾチアゾール2-アミノベンゾチアゾール, 98%2,3-ジヒドロベンゾチアゾール-2-イミン1,3-ベンゾチアゾール-2-アミンCERIUM(III) IONOPHORE2ABTSKA 1C18orf24MGC10200NSC 4670
2-Iminobenzothiazoline102337-98-4o-Aminobenzothiazole2-Amino-benzothiazoleUSAF XR-272(3H)-Benzothiazolimine2-amino-1,3-benzothiazol2-Amino-1,3-benzothiazole

データベース識別子

CAS
136-95-8
PubChem CID
8706
DTXSID
DTXSID1024467
ChEMBL
CHEMBL329785
ChEBI
CHEBI:167751
UNII
08K5TLY3EQ
EC Number
205-268-4
Nikkaji
J37.321D

物性

構造計算による物性

XLogP
1.9
極性表面積
67.2 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
0
重原子数
10
形式電荷
0
複雑度
129

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Thiazoles

Dye

SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.0
Density0.5 (NTP, 1992) - Less dense than water; will float
Color/Form · 2 件

PLATES FROM WATER

LEAFLETS FROM WATER

Solubility · 3 件

less than 1 mg/mL at 66 °F (NTP, 1992)

SLIGHTLY SOL IN WATER

SOL IN ALCOHOL, ETHER, CHLOROFORM

Boiling PointDecomposes (NTP, 1992)
DecompositionDANGEROUS, WHEN HEATED TO DECOMPOSITION, IT EMITS HIGHLY TOXIC FUMES.
Melting Point · 2 件

270 °F (NTP, 1992)

132 °C

Vapor Pressure0.000112 [mmHg]
Physical Description · 2 件

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.9% (3 of 103) of reports.

Warning

H302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Benzothiazolamine

2-Benzothiazolamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and upper respiratory tract.
Hazards SummaryMay cause skin, eye, and respiratory tract irritation; [CAMEO] A skin and strong eye irritant; [Alfa Aesar MSDS]
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 件

An amine, organosulfide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

化学と産業

用途と製造

Uses · 4 件

Used in photographic chemicals and as an azo dye intermediate; [HSDB]

Photographic Processing [Category: Other]

IN PREPN OF AZO DYES

USED AS AN AZO DYE INTERMEDIATE; PHOTOGRAPHIC CHEMICALS

Methods of Manufacturing...FROM 2-CHLOROBENZOTHIAZOLE BY TREATMENT WITH ALCOHOLIC AMMONIA AT 150-160 °C; HOFMANN, BER 12, 1129 (1880); 13, 11 (1881). FROM BENZOTHIAZOLE BY BOILING WITH HYDROXYLAMINE IN WATER OR IN 2 N SODIUM HYDROXIDE, SKRAUP, ANN 419, 65 (1919).
General Manufacturing Information2-Benzothiazolamine: ACTIVE
応用分野 · 3 件

用途銀、水銀(II)の検出に用いられる。

使用An impurity of pramipexole production

一般的な説明Odorless gray to white powder.

調製方法

純化方法The thiazole cystallises from a H2O, aqueous EtOH, *C6H6 or pet ether. The hydrochloride crystallises from dilute HCl and has m 240.5o. [Beilstein 27 H 182, 27 III/IV 4824.]

上流・下流製品情報

上流原料

ジクロロペルスルフィド1-フェニル-2-チオ尿素

下流製品

Cationic Brilliant Blue RL2-ブロモベンゾチアゾール

関連反応

250 件
反応記録を作成
HRID 4702 の反応式
HRID 4702反応物としてuspto-grants-1988_02
HRID 8348 の反応式
HRID 8348反応物としてuspto-grants-2006_08
HRID 9572 の反応式
HRID 9572生成物としてuspto-grants-2006_08
HRID 26468 の反応式
HRID 26468反応物としてuspto-grants-1979_04
HRID 30887 の反応式
HRID 30887生成物としてuspto-grants-2008_09
HRID 52557 の反応式
HRID 52557反応物としてuspto-grants-1997_04
HRID 71020 の反応式
HRID 71020反応物としてuspto-grants-2014_09
HRID 78407 の反応式
HRID 78407反応物としてuspto-grants-2014_09
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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す

2-aminobenzothiazole is an odorless gray to white powder. (NTP, 1992)

Gray to white odorless solid; [CAMEO] Off-white crystalline powder; [Alfa Aesar MSDS]

Collision Cross Section · 2 件

128.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1024467]

122.71 Ų [M-H]-

物理化学的性質

融点
126 · 126-129 °C (lit.)
沸点
190 · 190-195 °C(Press: 0.05 Torr)
比重(密度)
1.2162 · 1.2162 (rough estimate)
屈折率
1.55 · 1.5500 (estimate)
貯蔵温度
30 °C · Store below +30°C.
溶解性
アルコール、クロロホルム、ジエチルエーテルに可溶。
外見
パウダーまたはフレーク
酸解離定数(Pka)
1 · pK1: 4.48(+1) (20°C)
色
ベージュからグレイッシュ
水溶解度
0.1 g/100 · <0.1 g/100 mL で 19 ºC
Merck
14 · 14,424
BRN
116315 · 116315
Henry's Law Constant
7.6 · 7.6×104 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
InChIKey
UHGULLIUJBCTEF-UHFFFAOYSA-N
SMILES
Nc1nc2ccccc2s1
CAS データベース
136 · 136-95-8(CAS DataBase Reference)
NISTの化学物質情報
2 · Benzothiazole, 2-amino-(136-95-8)
EPAの化学物質情報
2 · 2-Aminobenzothiazole (136-95-8)

化学的性質

化学的特性BEIGE TO GREYISH POWDER OR FLAKES

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.1%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1600(SRC), determined from a structure estimation method(2), indicates that 2-aminobenzothiazole will have low mobility in soil(SRC). Volatilization of 2-aminobenzothiazole from moist soil surfaces is not expected to occur(SRC) given an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of 2-aminobenzothiazole from dry soil surfaces may not exist(SRC) based on an estimated vapor pressure of 1.1X10-4 mm Hg(SRC), determined from a fragment constant method(4).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1600(SRC), determined from a structure estimation method(2), indicates that 2-aminobenzothiazole should adsorb to suspended solids and sediment in water(SRC). 2-Aminobenzothiazole is not expected to volatilize from water surfaces(1,SRC) based on an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). According to a classification scheme(5), an estimated BCF value of 19(1,SRC), from an estimated log Kow(4,SRC), suggests that bioconcentration in aquatic organisms is low(SRC). Biodegradation of 2-aminobenzothiazole in aquatic systems is not expected to occur(6).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-aminobenzothiazole, which has an estimated vapor pressure of 1.1X10-4 mm Hg at 25 °C(2,SRC), will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 2-aminobenzothiazole is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 0.64 hours(3,SRC).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2-aminobenzothiazole can be estimated to be about 1600(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that 2-aminobenzothiazole has low mobility in soil(SRC).

Artificial Pollution Sources · 1 件

2-Aminobenzothiazole's use in azo dye production and in photographic chemicals(1) may result in its release to the environment through various waste streams(SRC). 2-Aminobenzothiazole may be introduced into soils as a result of the breakdown of the herbicide methabenzthiazuron(2).

Environmental Biodegradation · 1 件

A biodegradation study of 2-aminobenzothiazole, based on COD measurements, using an activated sludge seed, and an initial concentration of 100mg/l 2-aminobenzothiazole indicated no biodegradation of 2-aminobenzothiazole over a period of 30 days(1).

Environmental Bioconcentration · 1 件

An estimated BCF value of 19 was calculated for 2-aminobenzothiazole(SRC), using an estimated log Kow of 2.0(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 2-aminobenzothiazole is estimated as 1.3X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-aminobenzothiazole will be essentially nonvolatile from water surfaces(2,SRC).

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of 2-aminobenzothiazole with photochemically-produced hydroxyl radicals has been estimated as 2.0X10-10 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 0.64 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). 2-aminobenzothiazole is not expected to undergo hydrolysis in the environment due to the lack of functional groups to hydrolyze.

Probable Routes of Human ExposureOccupational exposure may occur through dermal contact with 2-aminobenzothiazole at workplaces where it is produced or used. (SRC)
Environmental Fate/Exposure Summary · 1 件

2-Aminobenzothiazole may be released into the environment in waste streams from its production and use as an azo dye intermediate and in photographic chemicals. The breakdown of the herbicide methabenzthiazuron may introduce 2-aminobenzothiazole into soil. If released to the atmosphere, 2-aminobenzothiazole is expected to exist solely as a vapor, based on an estimated vapor pressure of 1.1X10-4 mm Hg. Vapor-phase 2-aminobenzothiazole is expected to degrade quickly by reaction with photochemically produced hydroxyl radicals (estimated half-life of 0.64 hours). If released to the soil, 2-aminobenzothiazole is expected to adsorb to soil surfaces (estimated Koc of 1600). 2-Aminobenzothiazole is not expected to be volatile from moist or dry soil surfaces, based on an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mol and an estimated vapor pressure of 1.1X10-4 mm Hg, respectively. If released to water, 2-aminobenzothiazole may adsorb to suspended soil and sediment based on an estimated Koc of 1600. 2-Aminobenzothiazole will be non-volatile from water surfaces, based on an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mol. An estimated BCF of 19 suggests that bioconcentration of 2-aminobenzothiazole in aquatic organisms is low. Hydrolysis, biodegradation, and volatilization of 2-aminobenzothiazole are not expected to be environmentally important removal processes in aquatic systems. Occupational exposure to 2-aminobenzothiazole is expected to primarily occur through dermal contact in workplaces where it is used. (SRC)

安全データ

wgk
2
tsca
TSCA listed
rtecs
DL1050000
ridadr
UN 2811 6.1/PG 3
hs_code
29342080
risk_code
22-36
化審法
(5)-234
hazard_code
Xn,Xi
hazard_note
Irritant
safety_code
26
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
ストレージクラス
11 - Combustible Solids
有毒物質データの
136-95-8(Hazardous Substances Data)
(2S,3R)-3,4-ジヒドロ-3-イソプロピル-2-フェニル-2H-ピリミド[2,1-b]ベンゾチアゾール
2-ヨードベンゾチアゾール
2-アミノ-6-ニトロベンゾチアゾール
2,2'-ジチオジアニリン
2-クロロベンゾチアゾール
2-[4-[N-(2-シアノエチル)-N-(2-ヒドロキシエチル)アミノ]-2-メチルフェニルアゾ]ベンゾチアゾール
C.I. Basic Red 53
Basic Blue 53
N-(1,3-benzothiazol-2-yl)-2,5-dichlorobenzenesulfonamide
2-Phenylimidazo[2,1-b][1,3]benzothiazole