基本情報
- 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
- 150.02516919
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
名称をさらに表示
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
Nitrogen Compounds -> Thiazoles
Dye
Color/Form
PLATES FROM WATER
LEAFLETS FROM WATER
Solubility
less than 1 mg/mL at 66 °F (NTP, 1992)
SLIGHTLY SOL IN WATER
SOL IN ALCOHOL, ETHER, CHLOROFORM
Melting Point
270 °F (NTP, 1992)
132 °C
Physical Description
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
128.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1024467]
128.6 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
安全と法規制
GHS分類
GHS Classification
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
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.
Reactivity Profile
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.
安全と保護具
First Aid
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
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
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.
Personal Protective Equipment (PPE)
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
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
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
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
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
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
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
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.
Environmental Fate/Exposure Summary
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)
化学と産業
用途と製造
Uses
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
応用分野
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.]
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