基本情報
- 標準SMILES
Nc1nc2ccc([N+](=O)[O-])cc2s1- InChIKey
GPNAVOJCQIEKQF-UHFFFAOYSA-N- 分子式
- C7H5N3O2S
- 平均分子量
- 195.2 g/mol
- 単同位体質量
- 195.0102474
概要
2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Amino-6-nitrobenzothiazole
- IUPAC
- 6-nitro-1,3-benzothiazol-2-amine
- 現地名
- 2-アミノ-6-ニトロベンゾチアゾール
- 英語名
- 2-Amino-6-nitrobenzothiazole
- 分子式
- C7H5N3O2S
- 分子量
- 195.2
名称と別名
名称をさらに表示
データベース識別子
- CAS
6285-57-0- PubChem CID
- 22704
- DTXSID
DTXSID3024491- ChEMBL
CHEMBL318275- UNII
- 4321510DG9
- EC Number
- 228-513-7
- Nikkaji
- J37.325G
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 220
実験および物理化学的性質
物理化学的性質
- 融点
- 247 · 247-249 °C (lit.)
- 沸点
- 411.7 · 411.7±37.0 °C(Predicted)
- 比重(密度)
- 1.4666 · 1.4666 (rough estimate)
- 屈折率
- 1.674 · 1.6740 (estimate)
- 貯蔵温度
- 2 · 2-8°C, protect from light
- 酸解離定数(Pka)
- 1.76 · 1.76±0.10(Predicted)
- InChI
- 1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
- InChIKey
- GPNAVOJCQIEKQF-UHFFFAOYSA-N
- SMILES
- Nc1nc2ccc(cc2s1)[N+]([O-])=O
- CAS データベース
- 6285 · 6285-57-0(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-6-nitrobenzothiazole (6285-57-0)
化学的性質
化学的特性yellow crystalline 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 46 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
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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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
- 2
- tsca
- TSCA listed
- rtecs
- DL0865000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29342080
- risk_code
- 20/21/22-36/37/38
- 化審法
- (5)-240
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- 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
用途と製造
応用分野
用途有機合成原料。
使用2-Amino-6-nitrobenzothiazole has been used:as model analyte for voltammetric determination of electrochemically reducible organic substancesin the synthesis of 2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid[2-(cyclohexanecarbonylamino)benzothiazol-6-yl]amide derivativesin the preparation of push-pull nonlinear optical chromophores containing thiazole and benzothiazole acceptorsas a base in dye production by diazotation reaction
一般的な説明Orange crystals or yellow powder.
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