4-クロロけい皮酸

4-Chlorocinnamic acid

HCID 637797

基本情報

CAS: 1615-02-7
標準SMILES: O=C(O)/C=C/c1ccc(Cl)cc1
InChIKey: GXLIFJYFGMHYDY-ZZXKWVIFSA-N
分子式: C9H7ClO2
平均分子量: 182.6 g/mol
単同位体質量: 182.01345714

概要

4-chlorocinnamic acid is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It is functionally related to a trans-cinnamic acid.

名称と識別子

優先名称: 4-Chlorocinnamic acid
IUPAC: (E)-3-(4-chlorophenyl)prop-2-enoic acid
現地名: 4-クロロけい皮酸
英語名: (E)-3-(4-Chlorophenyl)acrylic Acid
分子式: C9H7ClO2
分子量: 182.6

名称と別名

4-CHLOROCINNAMIC ACID1615-02-7p-Chlorocinnamic acid(2E)-3-(4-chlorophenyl)prop-2-enoic acid(E)-p-Chlorocinnamic acid(2E)-3-(4-chlorophenyl)acrylic acidNSC 52172CHEBI:61116Cinnamic acid, p-chloro-, (E)-Cinnamic acid, p-chloro-, trans-EINECS 213-373-1(2E)-3-(4-Chlorophenyl)-2-propenoic acid

名称をさらに表示

4-クロロ-trans-けい皮酸p-クロロけい皮酸(E)-3-(4-クロロフェニル)プロペン酸4-クロロけい皮酸(E)-4-クロロベンゼンプロペン酸p-クロロ-trans-けい皮酸(E)-4-クロロけい皮酸(2E)-3-(4-クロロフェニル)プロパ-2-エン酸AKOS 92736TIMTEC-BB SBB008203RARECHEM BK HC T318Baclofen Impurity 214-CHLOROCINNAMIC ACID 99+%p-Chloro-trans-cinnamic acid4-Chloro-trans-cinnamic acid3-(4-CHLOROPHENYL)ACRYLIC ACID

2-Propenoic acid, 3-(4-chlorophenyl)-, (E)-DTXSID001275521pChlorocinnamic acidCinnamic acid, pchloroRefChem:5219773(pChlorophenyl)acrylic acid3(4Chlorophenyl)2propenoic acidDTXCID70212698

データベース識別子

CAS: 1615-02-7、940-62-5
PubChem CID: 637797
DTXSID: DTXSID001275521
ChEMBL: CHEMBL327951
ChEBI: CHEBI:61116
UNII: 6J7K3LQS3P
EC Number: 213-373-1、216-564-8
Nikkaji: J208.177F、J40.580I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 181

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 248 · 248-250 °C(lit.)
沸点: 260.71 °C · 260.71°C (rough estimate)
比重(密度): 1.2377 · 1.2377 (rough estimate)
屈折率: 1.5426 · 1.5426 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 4.35 · 4.35±0.10(Predicted)
色: White
InChI: InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKey: GXLIFJYFGMHYDY-ZZXKWVIFSA-N
SMILES: C(O)(=O)/C=C/C1=CC=C(Cl)C=C1

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Propenoic acid, 3-(4-chlorophenyl)-

Status: Active Update: 03-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31470

Hazards SummaryCauses changes in motor activity, ataxia, and rigidity in intraperitoneal lethal-dose studies of mice; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See 2,4-Dichlorocinnamic acid. See Cinnamic acid.

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

Acute Tox. 4 (50%)