(3,4-ジクロロフェノキシ)酢酸

(3,4-Dichlorophenoxy)acetic acid

HCID 11495CAS 588-22-7

基本情報

標準SMILES: O=C(O)COc1ccc(Cl)c(Cl)c1
InChIKey: SNYRXHULAWEECU-UHFFFAOYSA-N
分子式: C8H6Cl2O3
平均分子量: 221.03 g/mol
単同位体質量: 219.96939941

概要

3,4-dichlorophenoxyacetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide.

名称と識別子

優先名称: (3,4-Dichlorophenoxy)acetic acid
IUPAC: 2-(3,4-dichlorophenoxy)acetic acid
現地名: (3,4-ジクロロフェノキシ)酢酸
英語名: 3,4-D
分子式: C8H6Cl2O3
分子量: 221.04

名称と別名

2-(3,4-dichlorophenoxy)acetic acid3,4-Dichlorophenoxyacetic acid588-22-7(3,4-Dichlorophenoxy)acetic acid3,4-DAZT6YT42EV4NSC-39017NSC-525057CHEBI:393747DTXSID70207524RefChem:91037DTXCID20130015

名称をさらに表示

3,4-ジクロロフェノキシ酢酸2-(3,4-ジクロロフェノキシ)酢酸(3,4-ジクロロフェノキシ)酢酸3,4-d (iso)3,4-D solutionLABOTEST-BB LT00233086Adrenaline Impurity 70(3,4-dichlorophenoxy)-aceticaci2-(3,4-dichlorophenoxy)ethanoic acid

209-612-43,4-DMFCD00004303NSC 39017Acetic acid, (3,4-dichlorophenoxy)-NSC 5250572-(3,4-dichlorophenoxy)aceticacidAcetic acid, 2-(3,4-dichlorophenoxy)-

データベース識別子

CAS: 588-22-7
PubChem CID: 11495
DTXSID: DTXSID70207524
ChEMBL: CHEMBL175414
ChEBI: CHEBI:393747
UNII: ZT6YT42EV4
EC Number: 209-612-4
Nikkaji: J6.747D

物性

構造計算による物性

XLogP: 2.8
極性表面積: 46.5 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: 3
重原子数: 13
形式電荷: 0
複雑度: 186

実験および物理化学的性質

LogP2.81

物理化学的性質

融点: 138 · 138-140 °C(lit.)
沸点: 316.96 °C · 316.96°C (rough estimate)
比重(密度): 1.4564 · 1.4564 (rough estimate)
屈折率: 1.5 · 1.5000 (estimate)
闪点: 2 °C · 2 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 2.99 · 2.99±0.10(Predicted)
外見: 結晶性粉末
色: 白い
水溶解度: 457.6 mg/L · 457.6mg/L(25℃)
InChI: 1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: SNYRXHULAWEECU-UHFFFAOYSA-N
SMILES: OC(=O)COc1ccc(Cl)c(Cl)c1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

安全データ

wgk: 3
rtecs: AG6830000
ridadr: 2811
hs_code: 2918999090
risk_code: 36/37/38-36-20/21/22-11
hazard_code: Xi,Xn,F
safety_code: 26-37/39-36-16
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3,4-Dichlorophenoxyacetic acid was used in the synthesis of layered organic-inorganic nanohybrid material, zinc-aluminum-3,4-dicholorophenoxyacetate.

一般的な説明3,4-Dichlorophenoxyacetic acid is a phenoxyacetic herbicide.

上流・下流製品情報

上流原料

ethyl 2-(3,4-dichlorophenoxy)acetate 水酸化ナトリウムメタノール

サプライヤー50 社

上海康恩博医药科技有限公司17510465506 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

Aladdin Scientific[email protected]

補足説明

定義ChEBI: A chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines.