基本情報
- CAS
1074-98-2- 標準SMILES
Cc1c[n+]([O-])ccc1[N+](=O)[O-]- InChIKey
SSOURMYKACOBIV-UHFFFAOYSA-N- 分子式
- C6H6N2O3
- 平均分子量
- 154.12 g/mol
- 単同位体質量
- 154.03784205
概要
structure
名称と識別子
- 優先名称
- Pyridine, 3-methyl-4-nitro-, 1-oxide
- IUPAC
- 3-methyl-4-nitro-1-oxidopyridin-1-ium
- 現地名
- 4-ニトロ-3-ピコリンN-オキシド
- 英語名
- 3-Methyl-4-nitropyridine N-Oxide
- 分子式
- C6H6N2O3
- 分子量
- 154.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
1074-98-2- PubChem CID
- 70633
- DTXSID
DTXSID10148043- ChEMBL
CHEMBL1893701- UNII
- 34OB5D19MK
- EC Number
- 214-050-8
- Nikkaji
- J35.409K
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 71.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 156
物理化学的性質
- 融点
- 135 · 135-139 °C
- 沸点
- 277.46 °C · 277.46°C (rough estimate)
- 比重(密度)
- 1.4564 · 1.4564 (rough estimate)
- 屈折率
- 1.51 · 1.5100 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- -1.22 · -1.22±0.10(Predicted)
- 外見
- 結晶針または粉末
- 色
- 黄色
- BRN
- 140157 · 140157
- 主な用途
- 診断アッセイの製造血液学組織学
- InChI
- InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
- InChIKey
- SSOURMYKACOBIV-UHFFFAOYSA-N
- SMILES
- C1[N+]([O-])=CC=C([N+]([O-])=O)C=1C
- CAS データベース
- 1074 · 1074-98-2(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Nitro-3-picoline-n-oxide(1074-98-2)
化学的性質
化学的特性yellow crystalline needles or powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- UT5775000
- ridadr
- 2811
- hs_code
- 29333990
- risk_code
- 40-20/21/22-36/37/38
- 消防法
- 危-5-II
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Possible Mutagen
- safety_code
- 45-36/37-36-26-22
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途有機合成原料。
説明3-Methyl-4-nitropyridine N-Oxide is slightly soluble in water and soluble in common organic solvents such as ethanol. It belongs to the pyridine N-oxide class of heterocyclic compounds. It should be stored in a dry, cool, dark place away from heat sources and strong oxidants. This substance has a certain degree of toxicity, and protective measures should be taken when handling it. It is a core heterocyclic intermediate in the fields of medicine and pesticides and is mainly used to synthesize pyridine drugs and agricultural chemicals.
一般的な説明3-Methyl-4-nitropyridine N-Oxide (POM) is an efficient nonlinear optical organic material having a high nonlinear coefficient and achieving the parametric emission process within the desired spectral range (1–2 μm). POM crystallizes in the orthorhombic class, space group P212121, and point group 222. It is a positive biaxial crystal. It melts at 136°C and the nonlinear coefficient is deff=10 pm/V[1]. This compound exhibits a negative-linear-compressibility (NLC) region as well as exceptionally large positive thermal expansion. The initial compression of the weak supramolecular network in the molecular POM crystal is analogous to the hydrostatic responses of the framework crystals with much stronger cohesion forces. 3-Methyl-4-nitropyridine N-Oxide is a commercial NLO material for pico- and femtosecond optics in the near-IR range[2].
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