4-クロロベンゾ[b]チオフェン-2-カルボン酸

4-Chlorobenzo(b)thiophene-2-carboxylic Acid

HCID 3854516

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23967-57-9
標準SMILES: O=C(O)c1cc2c(Cl)cccc2s1
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
分子式: C9H5ClO2S
平均分子量: 212.65 g/mol
単同位体質量: 211.9698783

名称と識別子

優先名称: 4-Chlorobenzo(b)thiophene-2-carboxylic Acid
IUPAC: 4-chloro-1-benzothiophene-2-carboxylic acid
現地名: 4-クロロベンゾ[b]チオフェン-2-カルボン酸
英語名: 4-Chloro-1-benzothiophene-2-carboxylic acid
分子式: C9H5ClO2S
分子量: 212.65

名称と別名

4-Chlorobenzo[b]thiophene-2-carboxylic acid4-Chlorobenzo(b)thiophene-2-carboxylic AcidRefChem:521946671-687-84-chloro-1-benzothiophene-2-carboxylic acid4-chlorobenzothiophene-2-carboxylic Acid4-chloro-benzo[b]thiophene-2-carboxylic acidMFCD06655155Benzo[b]thiophene-2-carboxylic acid, 4-chloro-2-carboxy-4-chlorobenzo[b]thiophene4-chlorobenzothiophene-2-carboxylate4-Chlorobenzo[b]thiophene-2-carboxylicacid

名称をさらに表示

4-クロロベンゾ[b]チオフェン-2-カルボン酸4-クロロ-1-ベンゾチオフェン-2-カルボン酸FMX14276-A3IFLAB-BB F2124-0584Brexpiprazole Impurity 284-chloro-1-benzothiophene-2-carboxylate4-chloro-2-benzothiophenecarboxylic acidN-?[N-?(N-?glycylglycyl)?glycyl]?-?5-?L-?β-?asparticacid-?8-?L-?lysine-Vasopressin

CS-0042145AN-584/43484538Brexpiprazole Impurity 194-CHLORO BENZO[B]THIOPHENE-2-CARBOXYLIC ACIDAM803569SCHEMBL699799SCHEMBL29485573IPAXPERGAMNMIJ-UHFFFAOYSA-N

データベース識別子

CAS: 23967-57-9
PubChem CID: 3854516
EC Number: 671-687-8
Nikkaji: J2.971.586F

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: 220 · 220-223
沸点: 408.6 · 408.6±25.0 °C(Predicted)
比重(密度): 1.546 · 1.546±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 3.28 · 3.28±0.30(Predicted)
外見: 結晶性粉末
色: ホワイトからオフホワイト
InChI: InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
SMILES: C12=CC=CC(Cl)=C1C=C(C(O)=O)S2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.