2-クロロ-trans-けい皮酸

2-Chlorocinnamic acid

HCID 700642

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3752-25-8
標準SMILES: O=C(O)/C=C/c1ccccc1Cl
InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N
分子式: C9H7ClO2
平均分子量: 182.6 g/mol
単同位体質量: 182.0134572

名称と識別子

優先名称: 2-Chlorocinnamic acid
IUPAC: (E)-3-(2-chlorophenyl)prop-2-enoic acid
現地名: 2-クロロ-trans-けい皮酸
英語名: (E)-o-chlorocinnamic acid
分子式: C9H7ClO2
分子量: 182.6

名称と別名

2-Chlorocinnamic acid3752-25-8o-Chlorocinnamic acidCINNAMIC ACID, o-CHLORO-2-Propenoic acid, 3-(2-chlorophenyl)-3-(2-Chlorophenyl)-2-propenoic acidNSC-4792NSC-52173trans-2-chlorocinnamic acidLT5X82W7YRDTXSID001035212RefChem:470401

名称をさらに表示

(E)-3-(2-クロロフェニル)アクリル酸2-クロロけい皮酸(E)-3-(2-クロロフェニル)プロペン酸2-クロロ-trans-けい皮酸(E)-2-クロロけい皮酸(2E)-3-(2-クロロフェニル)プロパ-2-エン酸Einecs 213-363-7(E)-o-chlorocinnamic acid2-Chloro-trans-cinnamic acid2-Propenoic acid, 3-(2-chlorophenyl)-, (2E)-

DTXCID101519841223-154-2(E)-3-(2-Chlorophenyl)acrylic acid939-58-2(E)-3-(2-chlorophenyl)prop-2-enoic acid3-(2-chlorophenyl)acrylic acid(2E)-3-(2-Chlorophenyl)-2-propenoic acid(2E)-3-(2-chlorophenyl)prop-2-enoic acid

データベース識別子

CAS: 3752-25-8、4513-41-1、939-58-2
PubChem CID: 700642
DTXSID: DTXSID301035497
UNII: LT5X82W7YR
EC Number: 213-363-7、223-154-2
Nikkaji: J135.661E、J75.237A

物性

構造計算による物性

XLogP: 2.5
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: 189

物理化学的性質

融点: 212 °C · 212°C
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: Store at room temperature
酸解離定数(Pka): 4.29 · 4.29±0.10(Predicted)
CAS データベース: 939 · 939-58-2

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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, P305+P354+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 47 reports by companies from 6 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.