2-Amino-4,5-dimethyl-thiophene-3-carbonitrile

HCID 290236CAS 4651-94-9

基本情報

標準SMILES: Cc1sc(N)c(C#N)c1C
InChIKey: DTDMOFLHHZZNFB-UHFFFAOYSA-N
分子式: C7H8N2S
平均分子量: 152.22 g/mol
単同位体質量: 152.04081926

名称と識別子

優先名称: 2-Amino-4,5-dimethyl-thiophene-3-carbonitrile
IUPAC: 2-amino-4,5-dimethylthiophene-3-carbonitrile
英語名: 2-amino-4,5-dimethyl-thiophene-3-carbonitrile
分子式: C7H8N2S
分子量: 152.22

名称と別名

4651-94-92-Amino-4,5-dimethyl-thiophene-3-carbonitrile2-amino-4,5-dimethyl-3-thiophenecarbonitrile2-Amino-3-cyano-4,5-dimethylthiopheneJ996EJ9NYY3-thiophenecarbonitrile, 2-amino-4,5-dimethyl-NSC-153327EC 610-309-8NSC 1533272,3-DIMETHYL-4-CYANO-5-AMINOTHIOPHENERefChem:464005610-309-8

名称をさらに表示

2-azanyl-4,5-dimethyl-thiophene-3-carbonitrile2-amino-4,5-dimethylthiophene-3-carbonitrile - [A86786]2-amino-4,5-dimethylthiophene-3-carbonitrile(SALTDATA: FREE)

2-amino-4,5-dimethylthiophene-3-carbonitrile2-amino-4,5-dimethylthiophen-3-carbonitrilMFCD007201892-Amino-4,5-dimethyl-3-thiophenecarbonitrile; 2-Amino-3-cyano-4,5-dimethylthiophene; NSC 153327NSC153327UNII-J996EJ9NYYMLS000388798SCHEMBL641581

データベース識別子

CAS: 4651-94-9
PubChem CID: 290236
DTXSID: DTXSID20302750
ChEMBL: CHEMBL1609344
UNII: J996EJ9NYY
EC Number: 610-309-8
Nikkaji: J284.262I

物性

構造計算による物性

XLogP: 2.3
極性表面積: 78.1 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: 172

物理化学的性質

融点: 141 · 141-142 °C
沸点: 324.3 · 324.3±42.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 0.28 · 0.28±0.10(Predicted)
色: Brown
InChI: InChI=1S/C7H8N2S/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
InChIKey: DTDMOFLHHZZNFB-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=C(C)C=1C#N

化学的性質

化学的特性Yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.