ベンゾ[b]チオフェン-3-アセトニトリル

Benzo[b]thiophene-3-acetonitrile

HCID 76681

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3216-48-6
標準SMILES: N#CCc1csc2ccccc12
InChIKey: DEELHLMCCWZFFE-UHFFFAOYSA-N
分子式: C10H7NS
平均分子量: 173.24 g/mol
単同位体質量: 173.02992022

名称と識別子

優先名称: Benzo[b]thiophene-3-acetonitrile
IUPAC: 2-(1-benzothiophen-3-yl)acetonitrile
現地名: ベンゾ[b]チオフェン-3-アセトニトリル
英語名: Benzo[b]thiophene-3-acetonitrile
分子式: C10H7NS
分子量: 173.23

名称と別名

3216-48-6Benzo[b]thiophene-3-acetonitrileBenzo(b)thiophene-3-acetonitrileThianaphthene-3-acetonirile1-Benzothien-3-ylacetonitrileEINECS 221-733-4DTXSID40185946Acetonitrile, 2-(3-benzothieny)-NSC 332302RefChem:118207DTXCID80108437221-733-4

名称をさらに表示

ベンゾ[b]チオフェン-3-アセトニトリル2-(1-ベンゾチオフェン-3-イル)アセトニトリル3-cyanomethylthianaphthenethianaphthene-3-acetonitrileBENZO(B)THIEN-3-YL ACETONITRILE3-(Cyanomethyl)-1-benzothiophene2-BENZO[B]THIOPHEN-3-YLACETONITRILE

DEELHLMCCWZFFE-UHFFFAOYSA-N2-(1-benzothiophen-3-yl)acetonitrile2-(Benzo[b]thiophen-3-yl)acetonitrile(Benzo[b]thiophen-3-yl)acetonitrileMFCD00027389Benzo[b]thiophen-3-yl-acetonitrileNSC-332302NSC332302

データベース識別子

CAS: 3216-48-6
PubChem CID: 76681
DTXSID: DTXSID40185946
UNII: JYC4JL4XSU
EC Number: 221-733-4
Nikkaji: J262.320J

物性

構造計算による物性

XLogP: 2.6
極性表面積: 52 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 65 · 65-67°C
沸点: 138 · 138-140 °C(Press: 2 Torr)
比重(密度): 1.244 · 1.244±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
水溶解度: 水に不溶。
BRN: 125487 · 125487

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

安全データ

ridadr: 3276
hs_code: 2934999090
risk_code: 22
hazard_note: Harmful
safety_code: 22-36/37
hazard_class: 6.1
packing_group: III

化学と産業

応用分野

使用Benzo[b]thiophene-3-acetonitrile is used to produce 2-(5-Bromo-benzo[b]thiophen-3-yl)-ethylamine; hydrochloride. It is also used as pharmaceutical intermediates.