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
化工社オープンプロジェクト:[email protected]AIアクセス:llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.7.8
  1. ホーム
  2. /化合物

4-クロロ-2,6-ジニトロアニリン

4-Chloro-2,6-dinitroaniline

HCID 21484
ノート反応
基本情報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
5388-62-5
標準SMILES
Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIKey
CLMQUEQFVUMDPC-UHFFFAOYSA-N
分子式
C6H4ClN3O4
平均分子量
217.57 g/mol
単同位体質量
216.98903329

名称と識別子

優先名称
4-Chloro-2,6-dinitroaniline
IUPAC
4-chloro-2,6-dinitroaniline
現地名
4-クロロ-2,6-ジニトロアニリン
英語名
4-Chloro-2,6-dinitroaniline
分子式
C6H4ClN3O4
分子量
217.57

名称と別名

4-Chloro-2,6-dinitroaniline5388-62-52,6-DINITRO-4-CHLOROANILINEBenzenamine, 4-chloro-2,6-dinitro-HSDB 6082NSC 8730EINECS 226-381-5UNII-548PQG844SAI3-62729Aniline, 2,6-dinitro-4-chloro-NSC-8730DTXSID4063822
名称をさらに表示
2,6-ジニトロ-4-クロロアニリン4-クロロ-2,6-ジニトロベンゼンアミン4-クロロ-2,6-ジニトロアニリンTIMTEC-BB SBB0033744-chloro-2,6-dinitro-anilin2,6-dinitro-4-chloro-anilin4-chloro-2,6-dinitro-benzenamin4-chloro-2,6-dinitro-Benzenaminebenzenamine,-chloro-2,6-dinitro-
2,6-DINITRO-4-CHLOROANILINE [HSDB]RefChem:983274Chloro2,6dinitroanilineAniline, 4chloro2,6dinitroBenzenamine, 4chloro2,6dinitroDTXCID9041522226-381-5InChI=1/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H

データベース識別子

CAS
5388-62-5
PubChem CID
21484
DTXSID
DTXSID4063822
UNII
548PQG844S
EC Number
226-381-5
Nikkaji
J217.938E

物性

構造計算による物性

XLogP
2.4
極性表面積
118 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
0
重原子数
14
形式電荷
0
複雑度
226

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitroanilines
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Color/FormYellow needles from water
Solubility · 2 件

Very soluble in ether, ethanol, acetic acid

Soluble in alcohol, benzene, ether; slightly soluble in water and strong acids

Melting Point147 °C
Vapor Pressure0.00000735 [mmHg]
Physical DescriptionYellow solid; [HSDB]

物理化学的性質

融点
145 · 145-147 °C (lit.)
沸点
280 °C · 280°C (rough estimate)
比重(密度)
2.041 · 2.0410 (rough estimate)
屈折率
1.6 · 1.6000 (estimate)
酸解離定数(Pka)
-6.03 · -6.03±0.25(Predicted)
Henry's Law Constant
7.6 · 7.6×101 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
InChIKey
CLMQUEQFVUMDPC-UHFFFAOYSA-N
SMILES
Nc1c(cc(Cl)cc1[N+]([O-])=O)[N+]([O-])=O
EPAの化学物質情報
4 · 4-Chloro-2,6-dinitroaniline (5388-62-5)

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 · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzenamine, 4-chloro-2,6-dinitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] An irritant; [MSDSonline]
TSCA Requirements · 1 件

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Benzenamine, 4-chloro-2,6-dinitro- is included on this list. Effective date 10/4/82; Sunset date 10/4/92.

Hazard Classes and CategoriesAcute Tox. 2 (100%)

安全と保護具

Disposal Methods · 1 件

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 100(SRC), determined from a structure estimation method(2), indicates that 2,6-dinitro-4-chloroaniline is expected to have high mobility in soil(SRC). However, anilines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(3,4), suggesting that mobility may be much lower in some soil Volatilization of 2,6-dinitro-4-chloroaniline from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.3X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(5). 2,6-Dinitro-4-chloroaniline is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.3X10-6 mm Hg(SRC), determined from a fragment constant method(6). Biodegradation data were not available(SRC, 2007).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 100(SRC), determined from a structure estimation method(2), indicates that 2,6-dinitro-4-chloroaniline is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.3X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 1.93(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions(3). Biodegradation data were not available(SRC, 2007).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,6-dinitro-4-chloroaniline, which has an estimated vapor pressure of 7.3X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 2,6-dinitro-4-chloroaniline is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 953 days(SRC), calculated from its rate constant of 1.7X10-14 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase 2,6-dinitro-4-chloroaniline may be removed from the air by wet or dry deposition(SRC).

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Medical SurveillanceRoutine checking of lips, tongue and nail beds of exposed personnel for signs of cyanosis. /Protect/ from exposure those individuals with anemia, cardiovascular or pulmonary diseases.
Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,6-dinitro-4-chloroaniline can be estimated to be 100(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,6-dinitro-4-chloroaniline is expected to have high mobility in soil(SRC). However, anilines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(3,4), suggesting that mobility may be much lower in some soils(SRC).

Human Toxicity Excerpts/OTHER TOXICITY INFORMATION/ POTENTIAL METHEMOGLOBIN FORMER.
Artificial Pollution Sources2,6-Dinitro-4-chloroaniline's production and use may result in its release to the environment through various waste streams. (SRC)
Environmental Bioconcentration · 1 件

An estimated BCF of 3 was calculated in fish for 2,6-dinitro-4-chloroaniline(SRC), using an estimated log Kow of 1.93(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 2,6-dinitro-4-chloroaniline is estimated as 1.3X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2,6-dinitro-4-chloroaniline is expected to be essentially nonvolatile from water surfaces(2). 2,6-Dinitro-4-chloroaniline is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.3X10-6 mm Hg(SRC), determined from a fragment constant method(3).

Populations at Special RiskRoutine checking of lips, tongue and nail beds of exposed personnel for signs of cyanosis. /Protect/ from exposure those individuals with anemia, cardiovascular or pulmonary diseases.
Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of 2,6-dinitro-4-chloroaniline with photochemically-produced hydroxyl radicals has been estimated as 1.7X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 935 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2,6-Dinitro-4-chloroaniline is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 2,6-Dinitro-4-chloroaniline does contain chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight(2).

Probable Routes of Human ExposureOccupational exposure to 2,6-dinitro-4-chloroaniline may have occurred through dermal contact with this compound at workplaces where 2,6-dinitro-4-chloroaniline was produced or used. (SRC)
Environmental Fate/Exposure Summary · 1 件

2,6-Dinitro-4-chloroaniline's former production and use may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 7.3X10-6 mm Hg at 25 °C indicates 2,6-dinitro-4-chloroaniline will exist in both the vapor and particulate phases in the atmosphere. Vapor-phase 2,6-dinitro-4-chloroaniline will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 935 days. Particulate-phase 2,6-dinitro-4-chloroaniline will be removed from the atmosphere by wet or dry deposition. 2,6-Dinitro-4-chloroaniline does contain chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight. If released to soil, 2,6-dinitro-4-chloroaniline is expected to have high mobility based upon an estimated Koc of 100. However, anilines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group, suggesting that mobility may be much lower in some soils. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.3X10-7 atm-cu m/mole. Biodegradation data were not available. If released into water, 2,6-dinitro-4-chloroaniline is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to 2,6-dinitro-4-chloroaniline may have occurred through dermal contact with this compound at workplaces where 2,6-dinitro-4-chloroaniline was produced or used. (SRC)

法規制情報

TSCA Requirements · 1 件

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Benzenamine, 4-chloro-2,6-dinitro- is included on this list. Effective date 10/4/82; Sunset date 10/4/92.

安全データ

wgk
3
tsca
TSCA listed
rtecs
BX9250000
risk_code
20/21/22-36/37/38
hazard_code
Xn
safety_code
26-28-36/37/39-45
Hazard Classifications
Acute Tox. 1 DermalAcute Tox. 2 InhalationAcute Tox. 2 OralAquatic Chronic 2STOT RE 2
ストレージクラス
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
有毒物質データの
5388-62-5(Hazardous Substances Data)

化学と産業

用途と製造

General Manufacturing InformationBenzenamine, 4-chloro-2,6-dinitro-: INACTIVE

応用分野

一般的な説明Standard molar enthalpy of formation of 4-chloro-2,6-dinitroaniline has been evaluated.

上流・下流製品情報

下流製品

5-chlorobenzene-1,2,3-triamine5-クロロ-3-ニトロ-1,2-ベンゼンジアミン

サプライヤー19 社

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
赛纳斯特化学(欢迎点击联系)021-60343070
上海睿升化工科技有限公司+86-021-50935922
普善实业(陕西)有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
西安乐纯化工有限责任公司029-15596886083 15596886083 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
广州安纳医药科技有限公司020-86211473 13925088720 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]

関連反応

4 件
反応記録を作成
HRID 53801 の反応式
HRID 53801反応物としてuspto-grants-1997_04
HRID 54389 の反応式
HRID 54389反応物としてuspto-grants-1997_04
HRID 439520 の反応式
HRID 439520反応物としてuspto-grants-1996_05
HRID 669429 の反応式
HRID 669429反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

化合物ノート

読み込み中…

このページの内容基本情報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