4-Nitrothiophene-2-carboxylic acid

HCID 268680CAS 13138-70-0

基本情報

標準SMILES: O=C(O)c1cc([N+](=O)[O-])cs1
InChIKey: SZHKHACZQDMGGI-UHFFFAOYSA-N
分子式: C5H3NO4S
平均分子量: 173.15 g/mol
単同位体質量: 172.97827858

名称と識別子

優先名称: 4-Nitrothiophene-2-carboxylic acid
IUPAC: 4-nitrothiophene-2-carboxylic acid
英語名: 4-Nitro-2-thiophenecarboxylic acid
分子式: C5H3NO4S
分子量: 173.15

名称と別名

4-nitrothiophene-2-carboxylic acidRefChem:526032893-331-213138-70-04-nitro-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 4-nitro-MFCD077876054-nitro-thiophene-2-carboxylic acidNSC108994SCHEMBL1847472SCHEMBL134975194-nitrothiophene-2-carboxylicacid

名称をさらに表示

DTXSID80296383SZHKHACZQDMGGI-UHFFFAOYSA-NAKOS 93842AKOS000282451NSC-108994AS-62573FN165986SY067120

データベース識別子

CAS: 13138-70-0
PubChem CID: 268680
DTXSID: DTXSID80296383
EC Number: 893-331-2

物性

構造計算による物性

XLogP: 1.3
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: 11
形式電荷: 0
複雑度: 189

物理化学的性質

融点: 154 °C · 154 °C
沸点: 383.3 · 383.3±27.0 °C(Predicted)
比重(密度): 1.676 · 1.676±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 2.81 · 2.81±0.10(Predicted)

化学的性質

化学的特性Off white solid

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

安全データ

hs_code: 29349990
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

応用分野

使用4-Nitro-2-thiophenecarboxylic Acid, is an intermediate in the synthesis of pharmaceutical compounds. It is utilized in the preparation of highly potent and selective hetaryl ureas as integrin αVβ3-Receptor antagonists.