3,5-Dichlorobenzoic acid (HCID 5811)

概要

3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.

名称と識別子

優先名称: 3,5-Dichlorobenzoic acid
IUPAC: 3,5-dichlorobenzoic acid
現地名: 3,5-ジクロロ安息香酸
英語名: 3,5-Dichlorobenzoic acid
分子式: C7H4Cl2O2
分子量: 191.01

名称と別名

3,5-DICHLOROBENZOIC ACID51-36-5Benzoic acid, 3,5-dichloro-DTXSID40249817BAA7R70GNDTXCID004981CHEBI:166846RefChem:486756200-092-43,5-Dichloro-benzoic acidMFCD000024943,5-DichlorobenzoicAcid

名称をさらに表示

3,5-ジクロロ安息香酸3,5-ジクロロベンゼンカルボン酸3,5-dichlorobenzoicBIS(TRICHORO METHYL)CARBONATE3.5-DichlorobeBUTTPARK 45\07-34RARECHEM AL BO 00403,5-DICHLOROBENZIC ACID3,5-dichloro-benzoicaci3,5-Dichlorbenzoesaeure

UNII-7BAA7R70GNEINECS 200-092-4BRN 2044776CCRIS 8611AI3-275553 5-dichlorobenzoic acidCHEMBL118280SCHEMBL23699

データベース識別子

CAS: 51-36-5
PubChem CID: 5811
DTXSID: DTXSID4024981
ChEMBL: CHEMBL118280
ChEBI: CHEBI:166846
UNII: 7BAA7R70GN
EC Number: 200-092-4
Nikkaji: J55.463D

物性

構造計算による物性

XLogP: 2.8
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: 1
重原子数: 11
形式電荷: 0
複雑度: 151

実験および物理化学的性質

SpringerMaterials PropertiesFusion temperature

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点: 184 · 184-187 °C (lit.)
沸点: 273.68 °C · 273.68°C (rough estimate)
比重(密度): 1.441 · 1.4410 (rough estimate)
屈折率: 1.459 · 1.4590 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.46 · 3.46±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
水溶解度: 147.1 mg/L · 147.1mg/L(温度記載なし)
BRN: 2044776 · 2044776
InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC(Cl)=C1
CAS データベース: 51 · 51-36-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Dichlorobenzoic acid(51-36-5)
EPAの化学物質情報: 3 · 3,5-Dichlorobenzoic acid (51-36-5)

化学的性質

化学的特性White to beige powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.

Warning

H315 (94.8%): 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 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 20-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29956

Hazard Classes and CategoriesSkin Irrit. 2 (94.8%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DG7350000
毒性: mouse,LD50,intraperitoneal,237mg/kg (237mg/kg),BEHAVIORAL: REGIDITYBEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.
hs_code: 29163990
risk_code: 36/37/38
化審法: (3)-1410, (3)-1424
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
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

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzoic acid, 3,5-dichloro-: ACTIVE

応用分野

用途有機合成原料。

使用3,5-Dichlorobenzoic acid is used in organic synthesis and pesticide and pharmaceutical intermediates. It can be used to synthesize 3,5-Dichloro-N-(4-hydroxyphenethyl)benzamide and (3,5-Dichlorophenyl)-(4-fluorophenyl)methanone.

調製方法 · 2 件

製造方法Synthesis of 3,5-dichlorobenzoic acid: 200 parts of ethanol is slowly added to a solution, heated to 70°C, of the diazonium salt prepared as described in Example 1 from 412 parts of 3,5-dichloroanthranilic acid; elimination of nitrogen immediately takes place with evolution of heat. The mixture is stirred for another 15 minutes and 350 parts (92% of theory) of 3,5-dichlorobenzoic acid having a melting point of 176° to 178°C is isolated as described in Example 1.

純化方法Crystallise the acid from EtOH and sublime it in a vacuum. [Beilstein 9 IV 1008.] Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008.]

上流・下流製品情報

下流製品

3,6-ジクロロ-2-メトキシ安息香酸塩化物 3-クロロ安息香酸 2-アミノ-5-クロロ-3-メチル安息香酸 (E)-3,5-ジクロロ-4-(3-エトキシ-2-メチル-3-オキソプロプ-1-エン-1-イル)安息香酸 3,5-ジクロロベンジルクロリド 3',5'-ジクロロアセトフェノン 3,5-ジクロロ-4'-フルオロベンゾフェノン 3,5-dichloro-N-Methoxy-N-MethylbenzaMide

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上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]

補足説明 · 1 件

定義ChEBI: 3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.