2-アミノ-6-チオシアナトベンゾチアゾール

2-Amino-6-thiocyanato-1,3-benzothiazole

HCID 81600CAS 7170-77-6

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CSc1ccc2nc(N)sc2c1
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
分子式: C8H5N3S2
平均分子量: 207.3 g/mol
単同位体質量: 206.99248952

名称と識別子

優先名称: 2-Amino-6-thiocyanato-1,3-benzothiazole
IUPAC: (2-amino-1,3-benzothiazol-6-yl) thiocyanate
現地名: 2-アミノ-6-チオシアナトベンゾチアゾール
英語名: 2-Amino-6-thiocyanobenzothiazole
分子式: C8H5N3S2
分子量: 207.28

名称と別名

7170-77-6Thiocyanic acid, 2-amino-6-benzothiazolyl ester2-Amino-6-thiocyanatobenzothiazoleXTH8LS4QYK2-Amino-6-benzothiazolyl thiocyanateEINECS 230-524-7NSC 327380NSC-3273802-Amino-6-thiocyanato-1,3-benzothiazoleDTXSID1064584RefChem:464815DTXCID4047098

名称をさらに表示

2-アミノ-6-チオシアノベンゾチアゾール2-アミノ-6-チオシアナトベンゾチアゾール2-アミノ-6-チオシアノベンゾチアゾ-ル2-アミノ-6-チアオシアナトベンゾチアゾール[(2-アミノ-1,3-ベンゾチアゾール-6-イル)スルファニル]ホルモニトリルTcabtho(2-azanyl-1,3-benzothiazol-6-yl) thiocyanatethiocyanicacid,2-amino-6-benzothiazolylesterthiocyanic acid (2-amino-1,3-benzothiazol-6-yl) ester

230-524-76-Thiocyanatobenzo[d]thiazol-2-amine2-Amino-6-thiocyanobenzothiazole(2-amino-1,3-benzothiazol-6-yl) thiocyanate2-amino-1,3-benzothiazol-6-yl thiocyanateMFCD00043999[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrileNSC327380

データベース識別子

CAS: 7170-77-6
PubChem CID: 81600
DTXSID: DTXSID1064584
UNII: XTH8LS4QYK
EC Number: 230-524-7
Nikkaji: J40.179J

物性

構造計算による物性

XLogP: 2.6
極性表面積: 116 Å²
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: 1
重原子数: 13
形式電荷: 0
複雑度: 237

物理化学的性質

融点: 194 · 194-197 °C (lit.)
沸点: 435.9 · 435.9±37.0 °C(Predicted)
比重(密度): 1.53 · 1.53±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 2.82 · 2.82±0.10(Predicted)
InChI: InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
SMILES: S(C1C=C2SC(N)=NC2=CC=1)C#N
CAS データベース: 7170 · 7170-77-6(CAS DataBase Reference)
EPAの化学物質情報: 2 · Thiocyanic acid, 2-amino-6-benzothiazolyl ester (7170-77-6)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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.