基本情報
- 標準SMILES
Cc1cccc2sc(N)nc12- InChIKey
GRIATXVEXOFBGO-UHFFFAOYSA-N- 分子式
- C8H8N2S
- 平均分子量
- 164.23 g/mol
- 単同位体質量
- 164.04081926
概要
2-amino-4-methylbenzothiazole is a white powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Amino-4-methylbenzothiazole
- IUPAC
- 4-methyl-1,3-benzothiazol-2-amine
- 現地名
- 2-アミノ-4-メチルベンゾチアゾール
- 英語名
- 2-Amino-4-methylbenzothiazole
- 分子式
- C8H8N2S
- 分子量
- 164.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
1477-42-5- PubChem CID
- 15132
- DTXSID
DTXSID9024487- ChEMBL
CHEMBL1343355- UNII
- 45V5F1B9Z8
- EC Number
- 216-028-3
- Nikkaji
- J24.676J
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 151
実験および物理化学的性質
Physical Description
2-amino-4-methylbenzothiazole is a white powder. (NTP, 1992)
Dry Powder
物理化学的性質
- 融点
- 137 · 137-139 °C (lit.)
- 沸点
- 322 · 322.0±35.0 °C(Predicted)
- 比重(密度)
- 1.1724 · 1.1724 (rough estimate)
- 蒸気圧
- 0.053 Pa · 0.053Pa at 25℃
- 屈折率
- 1.57 · 1.5700 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 外見
- Solid:particulate/powder
- 酸解離定数(Pka)
- 1 · pK1: 4.7(+1) (25°C)
- 色
- White to Light yellow
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 24 ºC
- BRN
- 129346 · 129346
- InChI
- 1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- GRIATXVEXOFBGO-UHFFFAOYSA-N
- SMILES
- Cc1cccc2sc(N)nc12
- LogP
- 0.981 · 0.981-1.65 at 25℃ and pH7.2
- CAS データベース
- 1477 · 1477-42-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Benzothiazolamine, 4-methyl-(1477-42-5)
- EPAの化学物質情報
- 2 · 2-Amino-4-methylbenzothiazole (1477-42-5)
化学的性質
化学的特性OFF-WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER
安全と法規制
GHS分類
GHS Classification
Warning
H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 75 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
2-Benzothiazolamine, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Benzothiazolamine, 4-methyl- 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)
Status: Active Update: 06-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24545
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.
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)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL2275000
- hs_code
- 29342000
- risk_code
- 22
- 化審法
- (5)-5486
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-24/25
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2-Benzothiazolamine, 4-methyl-: ACTIVE
応用分野
用途有機合成原料。
使用2-Amino-4-methylbenzothiazole was used in the synthesis of N-(4-methyl-1,3-benzothiazol-yl)-N-[(1,4,5,8-tetramethoxy-2-napthyl)methylidene]amine and Schiff′s base via condensation with 2-acetonaphthone.
一般的な説明White powder.
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