基本情報
- 標準SMILES
CCOc1ccc2nc(N)sc2c1- InChIKey
KOYJWFGMEBETBU-UHFFFAOYSA-N- 分子式
- C9H10N2OS
- 平均分子量
- 194.26 g/mol
- 単同位体質量
- 194.05138394
概要
2-amino-6-ethoxybenzothiazole is an off-white powder. (NTP, 1992)
名称と識別子
- 優先名称
- Amino-6-ethoxybenzothiazole, 2-
- IUPAC
- 6-ethoxy-1,3-benzothiazol-2-amine
- 現地名
- 2-アミノ-6-エトキシベンゾチアゾール
- 英語名
- 2-Amino-6-ethoxybenzothiazole
- 分子式
- C9H10N2OS
- 分子量
- 194.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
94-45-1- PubChem CID
- 7192
- DTXSID
DTXSID9024481- ChEMBL
CHEMBL565755- UNII
- D621HZ191D
- EC Number
- 202-333-9
- Nikkaji
- J37.324I
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 76.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 179
実験および物理化学的性質
物理化学的性質
- 融点
- 161 · 161-163 °C (lit.)
- 沸点
- 356.1 · 356.1±34.0 °C(Predicted)
- 比重(密度)
- 1.2164 · 1.2164 (rough estimate)
- 屈折率
- 1.68 · 1.6800 (estimate)
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 酸解離定数(Pka)
- 4.75 · 4.75±0.10(Predicted)
- 外見
- 液体
- 色
- 無色透明~黄色
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 23 ºC
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
- InChIKey
- KOYJWFGMEBETBU-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2nc(N)sc2c1
- CAS データベース
- 94 · 94-45-1(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-6-ethoxybenzothiazole (94-45-1)
化学的性質
化学的特性off-white powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
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
- hs_code
- 29349990
- risk_code
- 20/21/22-36/37/38
- 化審法
- (5)-239
- 安衛法
- 変異原性物質
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
一般的な説明Off-white powder.
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