CAS 7311-64-0 3-Bromothiophene-2-carboxylic acid (HCID 2739688)

基本情報

CAS: 7311-64-0
標準SMILES: O=C(O)c1sccc1Br
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
分子式: C5H3BrO2S
平均分子量: 207.05 g/mol
単同位体質量: 205.90371244

名称と識別子

優先名称: 3-Bromothiophene-2-carboxylic acid
IUPAC: 3-bromothiophene-2-carboxylic acid
現地名: 3-ブロモチオフェン-2-カルボン酸
英語名: 3-Bromothiophene-2-carboxylic acid
分子式: C5H3BrO2S
分子量: 207.05

名称と別名

3-Bromothiophene-2-carboxylic acid7311-64-0DTXSID30372328RefChem:277820DTXCID80323360629-183-03-bromo-2-thiophenecarboxylic acidMFCD00052291bromothiophenecarboxylicbromo-thiophene-2-carboxylic acid3-bromothiphene-2-carboxylic acidSTL426212

名称をさらに表示

3-ブロモチオフェン-2-カルボン酸3-ブロモ-2-チオフェンカルボン酸3-ブロモ-2-テン酸3-Bromothiophene-2-carboxylic acid ,98%THCOOH-BrBUTTPARK 97\04-30RARECHEM AL BO 23853-Bromothiophene-2-c3-Bromothiophene-2-carboxyL3-BroMothiophene-2-carboxylic acid32-Thiophenecarboxylicacid, 3-bromo-

FS-1606PB25929SY017647EN300-42764AF-960/00468043Z4315510123-BROMO-2-THENOIC ACID3-Bromothiophene-2-carboxylicacid

データベース識別子

CAS: 7311-64-0
PubChem CID: 2739688
DTXSID: DTXSID30372328
EC Number: 629-183-0
Nikkaji: J1.423.658I

物性

構造計算による物性

XLogP: 2.2
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: 1
重原子数: 9
形式電荷: 0
複雑度: 128

物理化学的性質

融点: 197 · 197-201 °C(lit.)
沸点: 318 · 318.0±27.0 °C(Predicted)
比重(密度): 1.923 · 1.923±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.09 · 3.09±0.10(Predicted)
色: White to Almost white
BRN: 121585 · 121585
InChI: 1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
SMILES: OC(=O)c1sccc1Br
CAS データベース: 7311 · 7311-64-0(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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 CategoriesSkin Irrit. 2 (13%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-37/39-26
hazard_class: IRRITANT
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Bromothiophene-2-carboxylic acid serves as a reactant in continuous flow synthesis with boronic acids to produce 3-phenylthiophene-2-carboxylic acid, and acts as a precursor for generating dianions via metal-halogen exchange with tert-butyllithium for the preparation of chalcogenorhodamines[5][6].