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2-アミノ-5,6-ジメチルベンゾチアゾール

2-Amino-5,6-dimethylbenzothiazole

HCID 34757
ノート反応
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
29927-08-0
標準SMILES
Cc1cc2nc(N)sc2cc1C
InChIKey
IODWHFFPQHUDAG-UHFFFAOYSA-N
分子式
C9H10N2S
平均分子量
178.26 g/mol
単同位体質量
178.0564695

概要

2-amino-5,6-dimethylbenzothiazole is an off-white crystalline solid. (NTP, 1992)

名称と識別子

優先名称
2-Amino-5,6-dimethylbenzothiazole
IUPAC
5,6-dimethyl-1,3-benzothiazol-2-amine
現地名
2-アミノ-5,6-ジメチルベンゾチアゾール
英語名
2-Amino-5,6-dimethylbenzothiazole
分子式
C9H10N2S
分子量
178.25

名称と別名

29927-08-02-AMINO-5,6-DIMETHYLBENZOTHIAZOLE5,6-dimethyl-2-benzothiazolamine5,6-Dimethyl-2-aminobenzothiazoleDTXSID00244785,6-Dimethylbenzothiazol-2-ylamineEINECS 249-960-46YBU8Z59YSNSC-140729Benzothiazole, 2-amino-5,6-dimethyl-DTXCID504478NSC 140729
名称をさらに表示
2-アミノ-5,6-ジメチルベンゾチアゾール5,6-ジメチル-2-ベンゾチアゾールアミン5,6-ジメチルベンゾチアゾール-2-アミン2‐アミノ‐5,6‐ジメチルベンゾチアゾール5,6-ジメチル-1,3-ベンゾチアゾール-2-アミンAKOS B014634TIMTEC-BB SBB003762ART-CHEM-BB B014634LABOTEST-BB LT000807185,6-Dimethylbenzothiazol-2-amine
AMINO-5,6-DIMETHYLBENZOTHIAZOLE, 2-RefChem:4644235,6-Dimethylbenzo[d]thiazol-2-amine5,6-Dimethyl-1,3-benzothiazol-2-amine2-Amino-5,6-dimethyl-1,3-benzothiazol2-Benzothiazolamine, 5,6-dimethyl-MFCD000057905,6-dimethylbenzothiazole-2-ylamine

データベース識別子

CAS
29927-08-0
PubChem CID
34757
DTXSID
DTXSID0024478
ChEMBL
CHEMBL1499536
UNII
6YBU8Z59YS
EC Number
249-960-4
Nikkaji
J124.127C

物性

構造計算による物性

XLogP
2.8
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
12
形式電荷
0
複雑度
174

実験および物理化学的性質

Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point365 to 372 °F (NTP, 1992)
Physical Description2-amino-5,6-dimethylbenzothiazole is an off-white crystalline solid. (NTP, 1992)

物理化学的性質

融点
185 · 185-189 °C(lit.)
沸点
342.1 · 342.1±45.0 °C(Predicted)
比重(密度)
1.1355 · 1.1355 (rough estimate)
屈折率
1.53 · 1.5300 (estimate)
貯蔵温度
Keep in dark place,Inert atmosphere,Room temperature
溶解性
DMSO(少量)、メタノール(少量)
酸解離定数(Pka)
4.79 · 4.79±0.10(Predicted)
外見
個体
色
オフホワイトからイエロー
CAS データベース
29927 · 29927-08-0(CAS DataBase Reference)
EPAの化学物質情報
2 · 2-Amino-5,6-dimethylbenzothiazole (29927-08-0)

化学的性質

化学的特性white to yellow or beige crystalline powder

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 · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition, this compound may emit toxic fumes of NOx and SOx. (NTP, 1992)
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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (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.

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)

安全データ

wgk
3
hs_code
29341000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-37/39

化学と産業

応用分野

用途有機合成原料。

一般的な説明Off-white crystalline solid.

上流・下流製品情報

上流原料

チオシアン酸アンモニウムクロロベンゼン3,4-ジメチルアニリン

下流製品

Benzenethiol, 2-amino-4,5-dimethyl-2-Chloro-N-(5,6-dimethyl-benzothiazol-2-yl)-acetamide

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関連反応

6 件
反応記録を作成
HRID 121296 の反応式
HRID 121296反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 128274 の反応式
HRID 128274反応物としてuspto-grants-1981_03
HRID 669014 の反応式
HRID 669014反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 944333 の反応式
HRID 944333反応物としてValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1087463 の反応式
HRID 1087463反応物としてuspto-grants-1991_07
HRID 1578513 の反応式
HRID 1578513反応物としてuspto-grants-1976_02

化合物ノート

読み込み中…

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