4-Nitrodiphenylamine (HCID 13271)

名称と識別子

優先名称: 4-Nitrodiphenylamine
IUPAC: 4-nitro-N-phenylaniline
現地名: 1-[フェニルアミノ]-4-ニトロベンゼン
英語名: 4-Nitrodiphenylamine
分子式: C12H10N2O2
分子量: 214.22

名称と別名

4-NITRODIPHENYLAMINE836-30-64-Nitro-N-phenylanilinep-Nitrodiphenylamine(4-nitrophenyl)phenylamineBenzenamine, 4-nitro-N-phenyl-Diphenylamine, 4-nitro-p-Nitrophenylphenylamine4-Nitrodifenylamin4-NdpaN-(4-Nitrophenyl)benzenamineAmine, diphenyl, 4-nitro-

名称をさらに表示

N-(4-ニトロフェニル)アニリン(4-ニトロフェニル)フェニルアミンN-フェニル-4-ニトロアニリンN-フェニル-4-ニトロベンゼンアミン4-ニトロ-N-フェニルアニリンフェニル(4-ニトロフェニル)アミン4-ニトロ-N-フェニルベンゼンアミン1-[フェニルアミノ]-4-ニトロベンゼン4-ニトロジフェニルアミン4-ニトロフェニルフェニルアミンN-(4-ニトロフェニル)ベンゼンアミン４ニトロジフェニルアミンN-(p-ニトロフェニル)アニリン4-ニトロ(イミノビスベンゼン)NSC 33836TIMTEC-BB SBB0080554-nitro-diphenylaminGlycerol Impurity 77diphenyl,4-nitro-aminLABOTEST-BB LT01487848

4-Nitro-diphenylamineMFCD000073014-nitro-N-phenyl-anilineEINECS 212-646-2BRN 2051910MLS000584664DTXSID8027323AI3-02915

データベース識別子

CAS: 836-30-6
PubChem CID: 13271
DTXSID: DTXSID8027323
ChEMBL: CHEMBL1323785
UNII: 5ZOC179N5D
EC Number: 212-646-2
Nikkaji: J38.267A

物性

構造計算による物性

XLogP: 3.7
極性表面積: 57.9 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: 2
重原子数: 16
形式電荷: 0
複雑度: 226

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesBoiling point

LogP · 2 件

3.82

3.74

Color/FormYELLOW NEEDLES OR TABLETS FROM CARBON TETRACHLORIDE

Solubility · 3 件

INSOL IN WATER; VERY SOL IN ALCOHOL, ACETIC ACID

SOL IN CONCN SULFURIC ACID

Solubility in water: none

Flash Point · 2 件

190 °C

190 °C o.c.

物理化学的性質

融点: 132 · 132-135 °C (lit.)
沸点: 211 °C · 211 °C (30 mmHg)
比重(密度): 1.2042 · 1.2042 (rough estimate)
屈折率: 1.666 · 1.6660 (estimate)
闪点: 190 °C · 190°C
貯蔵温度: Refrigerator
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): -2.6 · -2.60±0.20(Predicted)
色: オレンジからブラウン
水溶解度: 不溶性
BRN: 2051910 · 2051910
Henry's Law Constant: 2.4 · 2.4×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
InChIKey: XXYMSQQCBUKFHE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Nc2ccccc2)cc1
CAS データベース: 836 · 836-30-6(CAS DataBase Reference)
NISTの化学物質情報: N-(4-Nitrophenyl)-N-phenylamine(836-30-6)
EPAの化学物質情報: 4 · 4-Nitrodiphenylamine (836-30-6)

化学的性質

化学的特性Orange Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.6% (3 of 83) of reports.

Warning

H315 (91.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory InformationChemical: Benzenamine, 4-nitro-N-phenyl-

Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire.

Hazards SummaryCan induce methemoglobinemia; [ICSC] Emergency treatment: Methemoglobinemia; [HSDB] An irritant; [Alfa Aesar MSDS]

UN ClassificationUN Hazard Class: 4.1; UN Pack Group: III

Chemical DangersDecomposes on heating and on burning. This produces toxic fumes of nitrogen oxides. Reacts with strong oxidants.

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (91.6%)

Specific target organ toxicity - Repeated exposure - Category 1 (blood system), Category 2 (kidney)

安全と保護具

Fire FightingUse water spray, powder, foam, carbon dioxide.

First Aid Measures · 4 件

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Refer for medical attention .

Safe StorageSeparated from strong oxidants and strong bases. Cool. Dry.

Spillage Disposal · 1 件

Personal protection: self-contained breathing apparatus. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations.

Eye PreventionWear safety goggles or eye protection in combination with breathing protection.

Fire PreventionNO open flames.

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Exposure RoutesThe substance can be absorbed into the body by inhalation and by ingestion.

Signs and Symptoms · 2 件

Blue lips, fingernails and skin. Dizziness. Headache. Confusion. Convulsions. Nausea. Unconsciousness.

See Inhalation.

ICSC Environmental DataThe substance is very toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment. The substance may cause long-term effects in the aquatic environment.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: JJ9600000
ridadr: 3077
hs_code: 29214400
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
hazard_class: 9
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids
有毒物質データの: 836-30-6(Hazardous Substances Data)

化学と産業

用途と製造

UsesUsed as a chemical intermediate; [OECD SIDS: Benzenamine, 4-nitro-N-phenyl - 1998]

General Manufacturing InformationBenzenamine, 4-nitro-N-phenyl-: ACTIVE

応用分野 · 3 件

用途有機合成中間体

使用4-Nitrodiphenylamine was used to study reduction of nitrated diphenylamine derivatives in sediment water batch enrichments and dense cell suspensions of anaerobic, aromatic-compound-mineralizing pure bacterial cultures.

一般的な説明4-Nitrodiphenylamine undergoes heterogeneous catalytic transfer hydrogenation to form p-phenylenediamines. 4-Nitrodiphenylamine is used as stabilizer for propellants and explosives.

調製方法

純化方法Crystallise the amine from EtOH or aqueous EtOH (m 135-136o) and has m 131.5-132o after sublimation in vacuo. [Beilstein 12 H 715, 12 III 1586.]