基本情報
- 標準SMILES
COc1cccc2sc(N)nc12- InChIKey
YEBCRAVYUWNFQT-UHFFFAOYSA-N- 分子式
- C8H8N2OS
- 平均分子量
- 180.23 g/mol
- 単同位体質量
- 180.03573406
名称と識別子
- 優先名称
- 4-Methoxy-2-aminobenzothiazole
- IUPAC
- 4-methoxy-1,3-benzothiazol-2-amine
- 現地名
- 4-メトキシベンゾチアゾール-2-アミン
- 英語名
- 4-Methoxy-2-aminobenzothiazole
- 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
5464-79-9- PubChem CID
- 21622
- DTXSID
DTXSID4024484- ChEMBL
CHEMBL1487454- UNII
- 7E3D8644F2
- EC Number
- 226-763-1
- Nikkaji
- J41.961C
物性
構造計算による物性
- XLogP
- 2
- 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
物理化学的性質
- 融点
- 153 · 153-155 °C (lit.)
- 沸点
- 240 °C · 240°C (rough estimate)
- 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
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 4.09 · 4.09±0.10(Predicted)
- 色
- ベージュ
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 19.5 ºC
- BRN
- 141363 · 141363
- InChI
- InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- YEBCRAVYUWNFQT-UHFFFAOYSA-N
- SMILES
- S1C2=CC=CC(OC)=C2N=C1N
- CAS データベース
- 5464 · 5464-79-9(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-4-methoxybenzothiazole (5464-79-9)
化学的性質
化学的特性Beige crystalline powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (89.1%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (89.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
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.;STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)
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
- rtecs
- DL2000000
- hs_code
- 29342000
- risk_code
- 20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 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Beige chunky solid.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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