1,8-ジニトロナフタレン

1,8-Dinitronaphthalene

HCID 11764CAS 602-38-0

基本情報

標準SMILES
O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12
InChIKey
AVCSMMMOCOTIHF-UHFFFAOYSA-N
分子式
C10H6N2O4
平均分子量
218.17 g/mol
単同位体質量
218.03275667

概要

1,8-dinitronaphthalene appears as yellow crystals. (NTP, 1992)

名称と識別子

優先名称
1,8-Dinitronaphthalene
IUPAC
1,8-dinitronaphthalene
現地名
1,8-ジニトロナフタレン
英語名
1,8-Dinitronaphthalene
分子式
C10H6N2O4
分子量
218.17

名称と別名

1,8-DINITRONAPHTHALENE602-38-0Naphthalene, 1,8-dinitro-DTXSID9025166H6D9Q0K9E6NSC-6323J3.306ECCRIS-2840DTXCID905166CHEBI:50642RefChem:737621,8-diNN
名称をさらに表示
1,8-ジニトロナフタレンβ-ジニトロナフタレン1,8-ジニトロナフタレン標準品1,8ジニトロナフタレン1・8-ジニトロナフタレン1,8‐ジニトロナフタレン1,8‐ジニトロナフタレン標準品1,8-ジニトロナフタレン (100ΜG/ML トルエン溶液)1,8-Dinitronaphthale1,8-Dinitrophthalene1,8-DinitronapthaleneLABOTEST-BB LT004369381,8-Dinitronaphthalene,85%1,8-Dinitronaphthalene, NSC 63231,8-Dinitronaphthalene,97%,contains variableamounts of water
210-016-11,8-dinitro-naphthalenMFCD000039181,8-Dinitronaphthalene (>85%)CCRIS 2840NSC 6323EINECS 210-016-1BRN 1881846

データベース識別子

CAS
602-38-0
PubChem CID
11764
DTXSID
DTXSID9025166
ChEMBL
CHEMBL167529
ChEBI
CHEBI:50642
UNII
H6D9Q0K9E6
EC Number
210-016-1
Nikkaji
J3.306E

物性

構造計算による物性

XLogP
2.5
極性表面積
91.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
0
重原子数
16

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.52
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point340 to 342 °F (NTP, 1992)
Vapor Density7.51 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

物理化学的性質

融点
161 °C · 161 °C
沸点
358.84 °C · 358.84°C (rough estimate)
比重(密度)
1.433 · 1.4330 (rough estimate)
屈折率
1.704 · 1.7040 (estimate)
溶解性
DMSO (Slightly), Methanol (Slightly)
外見
Solid

化学的性質

化学的特性Light yellow to Yellow to Orange powder to crystal.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H228 (97.5%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, 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.

Not Classified

危険有害性情報

Regulatory InformationNaphthalene, 1,8-dinitro-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsFlash point data for this chemical is not available, however it is probably combustible. (NTP, 1992)
Health Hazards · 1 件

SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes; skin pigmentation, headache, dizziness, cyanosis, nausea, vomiting, anemia, insomnia, fatigue, weight loss, central nervous system depression, liver damage, toxic hepatitis, and kidney damage.

Hazards Summary · 1 件

Potentially explosive; [Ullmann] Explosive; A strong oxidizing agent; A skin, eye, and mucous membrane irritant; Symptoms of exposure to this compound may include skin pigmentation, headache, dizziness, cyanosis, nausea, vomiting, anemia, insomnia, fatigue, weight loss, central nervous system depression, liver damage, toxic hepatitis, and kidney damage. [CAMEO] An irritant; May induce methemoglobinemia; [MSDSonline] See 2-Nitronaphthalene.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsExplosive

安全と保護具

Fire FightingFires involving this compound can be controlled using 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: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate 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 weighed and diluted, wear a NIOSH-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)

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

安全データ

wgk
3
tsca
TSCA listed
rtecs
QJ4552000
ridadr
2811
PRTR法
第二種指定化学物質
risk_code
11-36/37/38

化学と産業

用途と製造

UsesUsed as a intermediate in the production of naphthperinones; [Ullmann]
General Manufacturing InformationNaphthalene, 1,8-dinitro-: INACTIVE
応用分野 · 3 件

用途硝安爆薬の鋭感剤、硫化染料、有機化合物の中間体、炭化物の添加剤

使用1,8-Dinitronaphthalene (cas# 602-38-0) is a compound useful in organic synthesis.

一般的な説明1,8-dinitronaphthalene appears as yellow crystals. (NTP, 1992)

調製方法 · 2 件

製造方法Separation of dinitronaphthalene: Crude mixtures of dinitronaphthalene (5 g, from Table-3 run 8) was placed together with 50 mL acetone in a 100 mL flask, stirred and heated to reflux. The suspension was refluxing for 2 h and then cooled to 30 oC by stirred and filtered quickly. The precipitate was recrystallized by acetone and 1,5-dinitronaphthalene as light yellow crystals (1.725 g) was got. Then the filter liquor was concentrated to one-thirds of original volume, filtered, the precipitate was recrystallized by toluene and 1,8- dinitronaphthalene as light yellow crystals (1.987 g) was got. 1, 5-Dinitronaphthalene: m.p. 215-216 oC, 1H NMR (400 MHz, CDCl3): δ = 7.84 (t, 2H), 8.33 (d, 2H), 8.81 (d, 2H). 1, 8-Dinitronaphthalene: m.p. 172-173 oC, 1H NMR (400 MHz, CDCl3): δ = 7.98 (t, 2H), 8.51 (dd, 4H). Zeolite-Assisted Regioselective Synthesis of Dinitronaphthalene

純化方法Crystallise it from *benzene. [Beilstein 5 H 559, 5 II 455, 5 III 1608.]

補足説明

定義ChEBI: 1,8-dinitronaphthalene is a dinitronaphthalene carrying nitro groups at positions 1 and 8.

関連反応

2 件

関連ノート

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