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2-ニトロナフタレン

2-Nitronaphthalene

HCID 11392
ノート反応
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
581-89-5
標準SMILES
O=[N+]([O-])c1ccc2ccccc2c1
InChIKey
ZJYJZEAJZXVAMF-UHFFFAOYSA-N
分子式
C10H7NO2
平均分子量
173.17 g/mol
単同位体質量
173.04767847

概要

2-nitronaphthalene is a yellow crystalline solid. Mp: 76 °C; bp: 315 °C. Insoluble in water. Very soluble in ethyl alcohol and in diethyl ether. Toxic to aquatic organisms, may cause long-term adverse effects in the environment.

名称と識別子

優先名称
2-Nitronaphthalene
IUPAC
2-nitronaphthalene
現地名
2-ニトロナフタレン
英語名
2-Nitronaphthalene
分子式
C10H7NO2
分子量
173.17

名称と別名

2-NITRONAPHTHALENE581-89-5Naphthalene, 2-nitro-beta-NitronaphthaleneV5NB52B64QDTXSID2073198CHEBI:50637RefChem:88731DTXCID5042320209-474-5.beta.-NitronaphthaleneMFCD00004055
名称をさらに表示
2-ニトロナフタレン2-ニトロナフタレン標準品[[[2-ニトロナフタレン2‐ニトロナフタレン2-ニトロナフタレン (100ΜG/ML トルエン溶液)2-nitro-naphthalen2-Nitronaphthalene (purity)C20965200 2-Nitronaphthalene2-Nitronaphthalene,85%,tech.2-Nitronaphthalene in Cyclohexane60548, 2-Nitronaphthalene (purity)2-Nitronaphthalene 10 μg/mL in Cyclohexane
2-nitro-naphthaleneCCRIS 1206EINECS 209-474-5BRN 2046354UNII-V5NB52B64QAI3-224132-nitro naphthaleneSCHEMBL57616

データベース識別子

CAS
581-89-5
PubChem CID
11392
DTXSID

物性

構造計算による物性

XLogP
3.3
極性表面積
45.8 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
13
形式電荷
0
複雑度
200

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials PropertiesChemical shift
LogP · 2 件

2.78

3.24

Solubility · 3 件

Insoluble (NIOSH, 2024)

Solubility in water: very poor

Insoluble

Boiling Point304 °C
Melting Point · 3 件

174 °F (NIOSH, 2024)

79 °C

174 °F

Vapor DensityRelative vapor density (air = 1): 5.89
Vapor Pressure · 2 件

0.000258 [mmHg]

Vapor pressure, kPa at 25 °C: 0.000032

Ionization Potential8.67 eV
Physical Description · 4 件

2-nitronaphthalene is a yellow crystalline solid. Mp: 76 °C; bp: 315 °C. Insoluble in water. Very soluble in ethyl alcohol and in diethyl ether. Toxic to aquatic organisms, may cause long-term adverse effects in the environment.

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 · 6 件

Danger

H350: May cause cancer [Danger Carcinogenicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Danger

H228 (76.5%): Flammable solid [Danger Flammable solids]

P203, P210, P240, P241, P273, P280, P318, P370+P378, P391, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Carcinogenicity

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Solid
Fire Hazards · 2 件

Excerpt from ERG Guide 133 [Flammable Solids]:

Combustible.

Health HazardsExcerpt from NIOSH Pocket Guide for 2-Nitronaphthalene:
Hazards Summary · 1 件

Irritation skin, Respiratory System; Dermatitis; Carcinogen [NIOSH] May cause methemoglobinemia; [ICSC] Viewed by IARC as not classifiable as to carcinogenicity in humans; Nitronaphthalene is in the ACGIH list of Industrial Chemicals for Which Methemoglobin Formation is the Principal Cause of Toxicity [ACGIH]

DOT ID and Guide2538 133
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
EC ClassificationSymbol: T, N; R: 45-51/53; S: 53-45-61

化学と産業

応用分野

一般的な説明Yellow crystalline solid. Mp: 76°C; bp: 315°C. Insoluble in water. Very soluble in ethyl alcohol and in diethyl ether. Toxic to aquatic organisms, may cause long-term adverse effects in the environment.

調製方法

純化方法Distil it in a vacuum and/or crystallise it from aqueous EtOH and sublime in a vacuum. The 1:1 1,3,5-trinitrobenzene complex has m 75.5o (from EtOH). [Beilstein 5 H 555, 5 III 1596, 5 IV 1675.]

上流・下流製品情報

上流原料

ナフタレン-2-イルアザイドジベンゾ[a,h]フェナジン2,2'-アゾビスナフタレン1-Naphthalenecarbonitrile,2-amino-(9CI)1-amino-2-naphthonitrileシアン化カリウム

下流製品

2-ナフチルアミンベンゾ[f]キノリンメチル2-ナフチルアミン4-ニトロフタル酸2-ニトロソ-1-ナフトール

関連反応

5 件
反応記録を作成
HRID 890590 の反応式
HRID 890590反応物としてuspto-grants-2006_02
HRID 1604225 の反応式
HRID 1604225反応物としてuspto-grants-1999_11
HRID 1826922 の反応式
HRID 1826922反応物としてuspto-grants-2006_05
HRID 1882878 の反応式
HRID 1882878反応物としてuspto-grants-2004_07
HRID 2329192 の反応式
HRID 2329192反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

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
DTXSID2073198
ChEMBL
CHEMBL353064
ChEBI
CHEBI:50637
UNII
V5NB52B64Q
EC Number
209-474-5
Nikkaji
J47.056B

Colorless solid; [NIOSH]

COLOURLESS-TO-YELLOW SOLID IN VARIOUS FORMS.

Colorless solid.

物理化学的性質

融点
65 · 65-73 °C
沸点
303.81 °C · 303.81°C (rough estimate)
比重(密度)
1.279 · 1.279±0.06 g/cm3 (20 ºC 760 Torr)
屈折率
1.52 · 1.5200 (estimate)
貯蔵温度
2 · 2-8°C
溶解性
Acetonitrile (Slightly), Chloroform (Slightly)
BRN
2046354 · 2046354
Henry's Law Constant
6.8 · 6.8×100 mol/(m3Pa) at 25℃, Parnis et al. (2015)
EPAの化学物質情報
2 · 2-Nitronaphthalene (581-89-5)

化学的性質

化学的特性yellow to brown crystalline powder or chunks

UN Classification
UN Hazard Class: 4.1; UN Pack Group: III
Reactivity AlertsStrong Oxidizing Agent
Reactivity Profile · 1 件

2-NITRONAPHTHALENE is non-flammable but combustible (flash point 160 °C). Dust forms explosive mixtures with air. Heating or burning releases toxic and corrosive gases. Incompatible with strong oxidizing agents. Can serve as an oxidizing agent and so react with reducing agents such as hydrides, sulfides and nitrides. Such reactions may be vigorous and may culminate in a detonation. May explode in the presence of strong bases such as sodium or potassium hydroxide even in the presence of water or organic solvents.

Chemical DangersDecomposes on burning. This produces toxic fumes.

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 133 [Flammable Solids]:

Use water in large amounts, foam, alcohol-resistant foam, carbon dioxide.

First Aid Measures · 4 件

Fresh air, rest. Refer for medical attention.

Rinse and then wash skin with water and soap.

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

Rinse mouth. Give a slurry of activated charcoal in water to drink. Refer for medical attention .

First Aid · 2 件

Excerpt from NIOSH Pocket Guide for 2-Nitronaphthalene:

(General first aid procedures)

Safe StorageWell closed.
Nonfire Spill ResponseExcerpt from ERG Guide 133 [Flammable Solids]:
Spillage DisposalSweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Personal protection: P2 filter respirator for harmful particles.
Isolation and EvacuationExcerpt from ERG Guide 133 [Flammable Solids]:
Eye PreventionWear safety goggles.
Fire PreventionNO open flames.
Inhalation RiskEvaporation at 20 °C is negligible; a harmful concentration of airborne particles can, however, be reached quickly when dispersed, especially if powdered.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT DISPERSION OF DUST!

毒性情報

Cancer Sites[bladder cancer]
Target OrgansSkin, respiratory system
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as primary toxic effect.
Exposure Routes · 2 件

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

inhalation, skin absorption, ingestion, skin and/or eye contact

Signs and Symptoms · 3 件

See Ingestion.

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

irritation skin, respiratory system; dermatitis; [potential occupational carcinogen]

Carcinogen Classification · 5 件

2-Nitronaphthalene

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 46: (1989) Diesel and Gasoline Engine Exhausts and Some Nitroarenes

1989

1988

安全データ

wgk
3
rtecs
QJ9760000
ridadr
2538
hs_code
2904200090
risk_code
45-51/53-11
hazard_code
T,N,F
safety_code
53-45-61-60
hazard_class
4.1
packing_group
III

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補足説明

定義ChEBI: A mononitronaphthalene carrying a nitro group at position 2.