5-ニトロ-1-ベンゾチオフェン-2-カルボン酸

5-Nitro-1-benzothiophene-2-carboxylic acid

HCID 238939CAS 6345-55-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: ZGSMHACHDULBBY-UHFFFAOYSA-N
分子式: C9H5NO4S
平均分子量: 223.21 g/mol
単同位体質量: 222.99392864

名称と識別子

優先名称: 5-Nitro-1-benzothiophene-2-carboxylic acid
IUPAC: 5-nitro-1-benzothiophene-2-carboxylic acid
現地名: 5-ニトロ-1-ベンゾチオフェン-2-カルボン酸
英語名: 5-Nitro-1-benzothiophene-2-carboxylic acid
分子式: C9H5NO4S
分子量: 223.21

名称と別名

5-nitro-1-benzothiophene-2-carboxylic acidBenzo[b]thiophene-2-carboxylic acid, 5-nitro-DTXSID80286042Benzo(b)thiophene-2-carboxylic acid, 5-nitro-RefChem:103250DTXCID00237192695-324-8ZGSMHACHDULBBY-UHFFFAOYSA-N6345-55-75-nitrobenzo[b]thiophene-2-carboxylic acidMFCD011597005-nitrobenzothiophene-2-carboxylic acid

名称をさらに表示

5-ニトロ-1-ベンゾチオフェン-2-カルボン酸IFLAB-BB F2108-01415-nitro-2-benzothiophenecarboxylic acid5-Nitrobenzo[b]thiophene-2-carboxylic acid - [N71824]5-Nitro-1-benzothiophene-2-carboxylic acid, 2-Carboxy-5-nitrobenzo[b]thiophene

5-Nitro-benzo[b]thiophene-2-carboxylic acidNSC43557SCHEMBL1491507ALBB-024584CCG-44299NSC-43557SBB072005AKOS000121740

データベース識別子

CAS: 6345-55-7
PubChem CID: 238939
DTXSID: DTXSID80286042
EC Number: 695-324-8
Nikkaji: J2.520.806D

物性

構造計算による物性

XLogP: 2.6
極性表面積: 111 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: 15
形式電荷: 0
複雑度: 290

物理化学的性質

融点: 239 · 239-241°C
沸点: 473.6 · 473.6±25.0 °C(Predicted)
比重(密度): 1.624 · 1.624±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.13 · 3.13±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.