CAS 1123-93-9 Benzothiazol-5-amine (HCID 70749)

基本情報

CAS: 1123-93-9
標準SMILES: Nc1ccc2scnc2c1
InChIKey: UJZYHMZRXGNDFB-UHFFFAOYSA-N
分子式: C7H6N2S
平均分子量: 150.2 g/mol
単同位体質量: 150.02516937

名称と識別子

優先名称: Benzothiazol-5-amine
IUPAC: 1,3-benzothiazol-5-amine
現地名: 1,3-ベンゾチアゾール-5-アミン
英語名: 1,3-Benzothiazol-5-amine
分子式: C7H6N2S
分子量: 150.2

名称と別名

1123-93-95-BenzothiazolamineBenzothiazol-5-amineEINECS 214-381-8DTXSID00149988NSC 170655RefChem:566270DTXCID6072479214-381-81,3-benzothiazol-5-amineBenzothiazol-5-ylaminebenzo[d]thiazol-5-amine

名称をさらに表示

1,3-ベンゾチアゾール-5-アミン1,3‐ベンゾチアゾール‐5‐アミンベンゾチアゾール-5-イルアミン5-ベンゾチアゾールアミン5-アミノベンゾチアゾールCHEMBRDG-BB 40033483-Benzothiazol-5-amine5-Aminobenzothiazole,96%

5-AMINOBENZOTHIAZOLEMFCD04115282SCHEMBL115598CS-W007552BP-11254EN300-421515-Amino-1,3-benzothiazoleBenzothi

データベース識別子

CAS: 1123-93-9
PubChem CID: 70749
DTXSID: DTXSID00149988
EC Number: 214-381-8
Nikkaji: J80.172K

物性

構造計算による物性

XLogP: 1.3
極性表面積: 67.2 Å²
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: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 55 °C · 55 °C
沸点: 323.1 · 323.1±15.0 °C(Predicted)
比重(密度): 1.383 · 1.383
貯蔵温度: 2 · 2-8°C(protect from light)
外見: powder
酸解離定数(Pka): 2.44 · 2.44±0.10(Predicted)
色: Yellow
水溶解度: 0.26 g/L） · 水に難溶（0.26g/L）（25℃）、
InChI: InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
InChIKey: UJZYHMZRXGNDFB-UHFFFAOYSA-N
SMILES: S1C2=CC=C(N)C=C2N=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (70%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 10 reports by companies from 7 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.