基本情報
- 標準SMILES
COc1ccc2nc(N)sc2c1- InChIKey
KZHGPDSVHSDCMX-UHFFFAOYSA-N- 分子式
- C8H8N2OS
- 平均分子量
- 180.23 g/mol
- 単同位体質量
- 180.03573388
概要
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Amino-6-methoxybenzothiazole
- IUPAC
- 6-methoxy-1,3-benzothiazol-2-amine
- 現地名
- 2-アミノ-6-メトキシベンゾチアゾール
- 英語名
- 2-Amino-6-methoxybenzothiazole
- 分子式
- C8H8N2OS
- 分子量
- 180.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
1747-60-0- PubChem CID
- 15630
- DTXSID
DTXSID9024485- ChEMBL
CHEMBL97797- UNII
- LAT2842YVX
- EC Number
- 217-130-0
- Nikkaji
- J37.323K
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 167
実験および物理化学的性質
Physical Description
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Off-white to light tan solid; [CAMEO] Powder; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 165 · 165-167 °C (lit.)
- 沸点
- 240 °C · 240°C
- 比重(密度)
- 1.2425 · 1.2425 (rough estimate)
- 屈折率
- 1.569 · 1.5690 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- very slightly in Methanol
- 酸解離定数(Pka)
- 1 · pK1: 4.50(+1) (25°C)
- 外見
- 結晶性粉末
- 色
- 白からベージュまたは灰色がかったライラック
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 21 ºC
- 安定性
- 安定していますが、光に敏感な場合があります。強力な酸化剤とは相容れない。
- InChI
- InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- KZHGPDSVHSDCMX-UHFFFAOYSA-N
- SMILES
- S1C2=CC(OC)=CC=C2N=C1N
- CAS データベース
- 1747 · 1747-60-0(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-6-methoxybenzothiazole (1747-60-0)
化学的性質
化学的特性off-white to tan-coloured powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 7 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, 6-methoxy-
Status: Active Update: 07-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33192
2-Benzothiazolamine, 6-methoxy-: 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.
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
- DL2100000
- ridadr
- 2811
- 毒性
- mouse,LD50,intravenous,140mg/kg (140mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
- hs_code
- 29342080
- risk_code
- 22-36/37/38-20/21/22
- 化審法
- (5)-238
- 安衛法
- 変異原性物質
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- packing_group
- III
- Hazard Classifications
- Acute 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
用途と製造
応用分野
用途有機合成原料。
使用2-Amino-6-methoxybenzothiazole was used as building block in the syntheses of novel series of Schiff bases and 4-thiazolidinones. It was used in the synthesis of 2-cyano-6-methoxybenzothiazole, key intermediate for the synthesis of firefly luciferin.
一般的な説明Fine off-white to light tan powder.
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