2-ニトロベンゾニトリル

o-Nitrobenzonitrile

HCID 11922

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 612-24-8
標準SMILES: N#Cc1ccccc1[N+](=O)[O-]
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
分子式: C7H4N2O2
平均分子量: 148.12 g/mol
単同位体質量: 148.02727738

名称と識別子

優先名称: o-Nitrobenzonitrile
IUPAC: 2-nitrobenzonitrile
現地名: 2-ニトロベンゾニトリル
英語名: 2-Nitrobenzonitrile
分子式: C7H4N2O2
分子量: 148.12

名称と別名

2-Nitrobenzonitrile612-24-8o-NitrobenzonitrileBenzonitrile, 2-nitro-o-Cyanonitrobenzene2-CyanonitrobenzeneBENZONITRILE, o-NITRO-DRC6U29FCINSC 1994CCRIS 23262-cyano-1-nitrobenzeneEINECS 210-301-0

名称をさらに表示

2-ニトロベンゾニトリルo-ニトロベンゾニトリル1-シアノ-2-ニトロベンゼン２ニトロベンゾニトリル2-nitro-benzonitrilo-nitro-benzonitrilBenzonitrile,2-nitro-1-Nitro-2-cyanobenzene

AI3-16688NSC-1994NITROBENZONITRILE, 2-DTXSID80210100RefChem:855301Benzonitrile, 2-nitro-(9CI)DTXCID40132591210-301-0

データベース識別子

CAS: 612-24-8
PubChem CID: 11922
DTXSID: DTXSID80210100
UNII: DRC6U29FCI
EC Number: 210-301-0
Nikkaji: J2.994G

物性

構造計算による物性

XLogP: 1
極性表面積: 69.6 Å²
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: 200

物理化学的性質

融点: 107 · 107-109 °C (lit.) 108-110 °C
沸点: 165 °C · 165 °C (16 mmHg)
比重(密度): 1.4015 · 1.4015 (rough estimate)
屈折率: 1.53 · 1.5300 (estimate)
闪点: 165 °C/16mm · 165°C/16mm
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: 黄色
水溶解度: 水に不溶。
BRN: 638987 · 638987
InChI: InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1[N+]([O-])=O
CAS データベース: 612 · 612-24-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Nitrobenzoic acid nitrile(612-24-8)

化学的性質

化学的特性YELLOW CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (88.9%)

安全データ

wgk: 3
rtecs: DI4903000
ridadr: 3276
hs_code: 29269090
risk_code: 20/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用ET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.