3-クロロベンゾ[b]チオフェン-2-カルボン酸

3-Chloro-1-benzothiophene-2-carboxylic acid

HCID 307964CAS 21211-22-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1sc2ccccc2c1Cl
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
分子式: C9H5ClO2S
平均分子量: 212.65 g/mol
単同位体質量: 211.96987808

名称と識別子

優先名称: 3-Chloro-1-benzothiophene-2-carboxylic acid
IUPAC: 3-chloro-1-benzothiophene-2-carboxylic acid
現地名: 3-クロロベンゾ[b]チオフェン-2-カルボン酸
英語名: 3-Chlorobenzo[b]thiophene-2-carboxylic acid
分子式: C9H5ClO2S
分子量: 212.65

名称と別名

3-Chloro-1-benzothiophene-2-carboxylic acidRefChem:499617626-897-43-Chlorobenzo[b]thiophene-2-carboxylic acid21211-22-33-Chloro-benzo[b]thiophene-2-carboxylic acidMFCD000145793-chlorobenzothiophene-2-carboxylic acid3-chloro-benzo[b]thiophene carboxylic acid3-Chlorobenzo(b)thiophene-2-carboxylic acidNSC206632SR-03000000694-1

名称をさらに表示

3-クロロ-1-ベンゾチオフェン-2-カルボン酸3-クロロベンゾ[b]チオフェン-2-カルボン酸3-クロロベンゾ[B]チオフェン-2-カルボン酸塩化物AKOS B000001AKOS BBB/202AKOS AU36-M200ASISCHEM N48972BUTTPARK 30\06-07TIMTEC-BB SBB006950ART-CHEM-BB B0000013-CHLOROBENZO(B)THIOPHENE-2-CARBOXYLIC &3-chloro-2-benzothiophenecarboxylic acid

STK061928NSC 206632NSC-206632SY049564Benzo[b]thiophene-2-carboxylic acid, 3-chloro-3-CHLOROBENZO[B]THIOPHENE-2-CARBOXYLICACID3-Chloro-benzo[b]thiophene-2-carboxylicacidCBMicro_009255

データベース識別子

CAS: 21211-22-3
PubChem CID: 307964
DTXSID: DTXSID10308665
ChEMBL: CHEMBL1318391
EC Number: 626-897-4
Nikkaji: J267.198K

物性

構造計算による物性

XLogP: 3.4
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: 13
形式電荷: 0
複雑度: 222

物理化学的性質

融点: 268 · 268-272 °C(lit.)
沸点: 395.1 · 395.1±22.0 °C(Predicted)
比重(密度): 1.546 · 1.546±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.27 · 2.27±0.30(Predicted)
色: White to Light yellow
BRN: 1425602 · 1425602
InChI: 1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
SMILES: OC(=O)c1sc2ccccc2c1Cl
CAS データベース: 21211 · 21211-22-3(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (87%): 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 46 reports by companies from 6 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 CategoriesAcute Tox. 4 (87%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 22
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
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-Chloro-benzo[b]thiophene-2-carboxylic acid may be used in the synthesis of the following:5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-thiadiazol-2-ylamine via condensation with thiosemicarbazide in the presence of POCl32-benzo[b]thiophen-2-yl-6-methylbenzo[d][1;3]oxazi-4-one via reaction with 2-amino-5-methyl-benzoic acid in the presence of carbonyl diimidazole