ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

2,5-ジクロロ安息香酸

2,5-Dichlorobenzoic acid

HCID 5784
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
35915-19-6
標準SMILES
O=C(O)c1cc(Cl)ccc1Cl
InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N
分子式
C7H4Cl2O2
平均分子量
191.01 g/mol
単同位体質量
189.9588348

概要

2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)

名称と識別子

優先名称
2,5-Dichlorobenzoic acid
IUPAC
2,5-dichlorobenzoic acid
現地名
2,5-ジクロロ安息香酸
英語名
2,5-Dichlorobenzoic acid
分子式
C7H4Cl2O2
分子量
191.01

名称と別名

2,5-DICHLOROBENZOIC ACID50-79-3Benzoic acid, 2,5-dichloro-DTXSID5024978KP7CMR0GSDNSC-41889DTXCID504978CHEBI:132298RefChem:82809200-065-7MFCD000024162,5-dichlorobenzoicacid
名称をさらに表示
2,5-ジクロロ安息香酸2,5ジクロロ安息香酸ジクロル安息香酸2,5‐ジクロロ安息香酸2,5-DBA2,5-DichlorobeRARECHEM AL BO 03552,5-Dichlorobenzoic aIrsogladine Impurity 2Irsogladine Impurity S5-Dichlorobenzoic acid2,5-dichloro-benzoicaci
NSC 41889AI3-334152,4(Or 2,5)-dichlorobenzoic acidDICHLOROBENZOIC ACID, 2,5-WLN: QVR BG EG2,5-dichloro benzoic acidSCHEMBL224469NSC41889

データベース識別子

CAS
35915-19-6、50-79-3
PubChem CID
5784
DTXSID
DTXSID5024978
ChEMBL
CHEMBL326312
ChEBI
CHEBI:132298
UNII
KP7CMR0GSD
EC Number
200-065-7、252-788-2
Nikkaji
J55.460J

物性

構造計算による物性

XLogP
2.8
極性表面積
37.3 Ų
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
161

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
LogP2.82
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Boiling Point574 °F at 760 mmHg (NTP, 1992)
Melting Point304 to 309 °F (NTP, 1992)
Vapor Pressure0.000447 [mmHg]
Physical Description · 2 件

2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)

Solid; [CAMEO] White to beige powder; [Acros Organics MSDS]

物理化学的性質

融点
151 · 151-154 °C (lit.)
沸点
301 °C · 301 °C (lit.)
比重(密度)
1.441 · 1.4410 (rough estimate)
屈折率
1.459 · 1.4590 (estimate)
闪点
300 · 300-302°C
貯蔵温度
30 °C · Store below +30°C.

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.4% (3 of 56) of reports.

Warning

H315 (92.9%): 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2,5-Dichlorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation.
Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 237 mg/kg); [RTECS] An irritant; [Acros Organics MSDS]
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 件

Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2,5-dichloro-: ACTIVE

応用分野

使用2,5-Dichlorobenzoic acid was used as calibration standard to investigate the gas-phase OH reaction products of biphenyl, monochlorobiphenyl and dichlorophenyl

一般的な説明Needles (from water) or white powder.

調製方法 · 2 件

製造方法2,5-Dichlorobenzoic acid is obtained by reacting p-dichlorobenzene with phosgene to obtain 2,5-dichlorobenzoyl chloride, which is then hydrolyzed.

純化方法Crystallise the acid from water. [Beilstein 9 IV 1005.] 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

上流原料

2,5-ジクロロベンゾイルクロリドパラホルムアルデヒドp-Dichlorobenzene2,5-ジクロロベンゾニトリル過マンガン酸カリウム1,2,4-トリクロロベンゼン (1mg/mlメタノール溶液) [水質分析用]

関連反応

80 件
反応記録を作成
HRID 42043 の反応式
HRID 42043反応物としてuspto-grants-2013_09
HRID 42044 の反応式
HRID 42044反応物としてuspto-grants-2013_09
HRID 87564 の反応式
HRID 87564反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 92244 の反応式
HRID 92244反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119808 の反応式
HRID 119808反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 122231 の反応式
HRID 122231反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 139476 の反応式
HRID 139476反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 157870 の反応式
HRID 157870反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 10 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
溶解性
0.8 g/リットル · 0.8g/リットル
外見
粉
酸解離定数(Pka)
2.51 · 2.51±0.25(Predicted)
色
白からベージュ
水溶解度
0.1 g/100 · <0.1 g/100 mL で 19 ºC
BRN
973353 · 973353
安定性
安定。
InChI
1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N
SMILES
OC(=O)c1cc(Cl)ccc1Cl
CAS データベース
50 · 50-79-3(CAS DataBase Reference)
NISTの化学物質情報
2 · Benzoic acid, 2,5-dichloro-(50-79-3)
EPAの化学物質情報
2 · Benzoic acid, 2,5-dichloro- (50-79-3)

化学的性質

化学的特性Needle crystals or white crystalline powder. Soluble in ethanol and ether, soluble in hot water. Some volatilize in the vapor.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (92.9%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
rtecs
DG6825000
hs_code
29163900
risk_code
36/37/38
化審法
(3)-1410, (3)-1424
hazard_code
Xi
safety_code
26-36-24/25
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス
11 - Combustible Solids
2,5-ジクロロ安息香酸メチル
2,5-ジクロロヨードベンゼン
2',5'-ジクロロアセトフェノン
2,5-ジクロロトルエン

下流製品

イルソグラジン2,5-ジクロロベンズアミド2,4,5-トリクロロ安息香酸2-(2,5-Dichloro-phenyl)-benzooxazol-5-ylamine

補足説明

定義ChEBI: 2,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.