TRANS-3-(3-チエニル)アクリル酸

(2E)-3-(3-Thienyl)-2-propenoic acid

HCID 735793

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 102696-71-9
標準SMILES: O=C(O)/C=C/c1ccsc1
InChIKey: VYRYYUKILKRGDN-OWOJBTEDSA-N
分子式: C7H6O2S
平均分子量: 154.19 g/mol
単同位体質量: 154.00885043

名称と識別子

優先名称: (2E)-3-(3-Thienyl)-2-propenoic acid
IUPAC: (E)-3-thiophen-3-ylprop-2-enoic acid
現地名: TRANS-3-(3-チエニル)アクリル酸
英語名: 3-(3-THIENYL)ACRYLIC ACID
分子式: C7H6O2S
分子量: 154.19

名称と別名

102696-71-9(2E)-3-(3-Thienyl)-2-propenoic acidDTXSID601294323RefChem:1049780DTXCID6017248713-(3-Thienyl)acrylic acid1195-52-4(e)-3-(thiophen-3-yl)acrylic acid3-(thiophen-3-yl)acrylic acidtrans-3-(3-Thienyl)acrylic acid3-thien-3-ylacrylic acid(2E)-3-(thiophen-3-yl)prop-2-enoic acid

名称をさらに表示

TRANS-3-(3-チエニル)アクリル酸trans-3-(3-チエニル)アクリル酸, 98%TIMTEC-BB SBB004033RARECHEM BK HC S195LABOTEST-BB LT004549853-THIOPHEN-3-YL-ACRYLIC ACIDTRANS-3-THIOPHENEACRYLIC ACID3-(3-THIENYL)-2-PROPENOIC ACID

3-Thiopheneacrylic Acid(E)-3-thiophen-3-ylprop-2-enoic acid2-Propenoic acid, 3-(3-thienyl)-, (2E)-MFCD00014535Trans-3-(3-thienyl)acrylicAI-942/25034372trans-3-(3-Thienyl)acrylic acid, 97%PD020346

データベース識別子

CAS: 102696-71-9、1195-52-4
PubChem CID: 735793
DTXSID: DTXSID601294323
ChEMBL: CHEMBL3397062
EC Number: 214-800-4、626-606-0
Nikkaji: J1.595.850B、J1.600.515K、J203.465D

物性

構造計算による物性

XLogP: 1.6
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: 2
重原子数: 10
形式電荷: 0
複雑度: 154

物理化学的性質

融点: 152 · 152-154 °C (lit.)
沸点: 298.9 · 298.9±15.0 °C(Predicted)
比重(密度): 1.346 · 1.346±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
酸解離定数(Pka): 4.45 · 4.45±0.10(Predicted)
外見: Solid
色: Pale Brown
BRN: 112245 · 112245
InChI: 1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)/b2-1+
InChIKey: VYRYYUKILKRGDN-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\c1ccsc1

安全と法規制

GHS分類

GHS Classification · 6 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)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-(3-Thienyl)acrylic Acid can be used as antitumor agents.

一般的な説明trans-3-(3-Thienyl)acrylic acid (thaH) forms [Mn12] complexes having sulfur-containing carboxylates, [Mn12O12(tha)16(H2O)4]. Magnetic property of these complexes has been investigated.