4-(Thiophen-2-yl)benzoic acid

HCID 736498CAS 29886-62-2

基本情報

標準SMILES: O=C(O)c1ccc(-c2cccs2)cc1
InChIKey: CVDUBQJEQNRCIZ-UHFFFAOYSA-N
分子式: C11H8O2S
平均分子量: 204.25 g/mol
単同位体質量: 204.0245005

名称と識別子

優先名称: 4-(Thiophen-2-yl)benzoic acid
IUPAC: 4-thiophen-2-ylbenzoic acid
英語名: 1H-Benz[de]isoquinoline-2(3H)-butanamide
分子式: C16H14N2O4
分子量: 298.29

名称と別名

4-(Thiophen-2-yl)benzoic acidDTXSID20952491RefChem:517014DTXCID401380578630-253-8300816-11-929886-62-24-(2-Thienyl)benzoic acid4-thiophen-2-yl-benzoic acid4-Thiophen-2-ylbenzoic acidBenzoic acid, 4-(2-thienyl)-MFCD00690742

名称をさらに表示

scriptNullscript, Inactive analog of scriptaid1H-Benz[de]isoquinoline-2(3H)-butanamide, N-hydroxy-1,3-dioxo-1H-Benz[de]isoquinoline-2(3H)-butanamide, N-hydroxy-1,3-dioxo- (9CI)

4-(Thien-2-yl)benzoic acidSCHEMBL4207054-(Thiophen-2-yl)benzoic acid, 97%AS-2092Benzoic acid,4-(2-thienyl)-F9995-0577SDCCGMLS-0065960.P0014-(2-Thieny

データベース識別子

CAS: 29886-62-2、300816-11-9
PubChem CID: 736498
DTXSID: DTXSID20952491
ChEMBL: CHEMBL1922555
EC Number: 630-253-8
Nikkaji: J763.135I

物性

構造計算による物性

XLogP: 3.3
極性表面積: 65.5 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: 2
重原子数: 14
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 171 · 171-172℃
貯蔵温度: 20 °C · −20°C
溶解性: 2 mg/ml · ≤2mg/ml in DMSO;2mg/ml in dimethyl formamide
外見: 黄色からオフホワイトの固体。

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.