4-クロロチオフェン-2-カルボン酸

4-Chlorothiophene-2-carboxylic acid

HCID 12290695

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59614-95-8
標準SMILES: O=C(O)c1cc(Cl)cs1
InChIKey: JWQMRBBWZUKWFJ-UHFFFAOYSA-N
分子式: C5H3ClO2S
平均分子量: 162.59 g/mol
単同位体質量: 161.9542282

名称と識別子

優先名称: 4-Chlorothiophene-2-carboxylic acid
IUPAC: 4-chlorothiophene-2-carboxylic acid
現地名: 4-クロロチオフェン-2-カルボン酸
英語名: 4-CHLOROTHIOPHENE-2-CARBOXYLIC ACID
分子式: C5H3ClO2S
分子量: 162.59

名称と別名

4-Chlorothiophene-2-carboxylic acid59614-95-8RefChem:522100807-632-34-chloro-2-thiophenecarboxylic acidMFCD000828762-Thiophenecarboxylic acid, 4-chloro-721450-30-24-chloro-thiophene-2-carboxylic acid4-CHLOROTHIOPHENE-2-CARBOXYLICACID4-Chlorothiophene-2- carboxylic acid2-Carboxy-4-chlorothiophene

名称をさらに表示

4-クロロチオフェン-2-カルボン酸4-chlorothiene-2-carboxylic acid4-chloro-2-thionylcarboxylic acid

SCHEMBL78812159T73WM4VYJWQMRBBWZUKWFJ-UHFFFAOYSA-NJCA614954-Chloro-2-thiophene Carboxylic AcidAKOS006272687PB25964PS-4978

データベース識別子

CAS: 59614-95-8
PubChem CID: 12290695
UNII: 59T73WM4VY
EC Number: 807-632-3

物性

構造計算による物性

XLogP: 2.1
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: 131 · 131-132 °C(Solv: methanol (67-56-1))
沸点: 298 · 298.0±20.0 °C(Predicted)
比重(密度): 1.572 · 1.572±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.5 · 3.50±0.10(Predicted)
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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 3 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.