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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 268
実験および物理化学的性質
Physical Description
1,8-dinitronaphthalene appears as yellow crystals. (NTP, 1992)
Yellow solid; [CAMEO] Yellow crystalline powder; [MSDSonline]
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
- 色
- Pale Yellow to Light Yellow
- 水溶解度
- 34 mg/L · 34mg/L(15℃)
- Henry's Law Constant
- 5.2 · 5.2×103 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- 安定性
- 衝撃と熱に敏感 - 加熱したりぶつけたりすると激しく反応する場合があります。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
- InChIKey
- AVCSMMMOCOTIHF-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12
- CAS データベース
- 602 · 602-38-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Naphthalene, 1,8-dinitro-(602-38-0)
- EPAの化学物質情報
- 1 · 1,8-Dinitronaphthalene (602-38-0)
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
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
Health Hazards
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
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.
安全と保護具
First Aid
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
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)
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
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
- 化審法
- (4)-325
- 安衛法
- 変異原性物質
- 消防法
- 危-5-II
- hazard_code
- F,Xi
- safety_code
- 16-26-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Eye Irrit. 2Flam. Sol. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 4.1B - Flammable solid hazardous materials
化学と産業
用途と製造
応用分野
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
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.]
上流・下流製品情報
下流製品
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
関連ノート
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