ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

3-ヨードニトロベンゼン

1-Iodo-3-nitrobenzene

HCID 12574
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
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
645-00-1
標準SMILES
O=[N+]([O-])c1cccc(I)c1
InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N
分子式
C6H4INO2
平均分子量
249.01 g/mol
単同位体質量
248.92868

概要

Monoclinic prisms or tan solid. (NTP, 1992)

名称と識別子

優先名称
1-Iodo-3-nitrobenzene
IUPAC
1-iodo-3-nitrobenzene
現地名
3-ヨードニトロベンゼン
英語名
1-Iodo-3-nitrobenzene
分子式
C6H4INO2
分子量
249.01

名称と別名

1-Iodo-3-nitrobenzene645-00-13-IodonitrobenzeneM-IODONITROBENZENEBenzene, 1-iodo-3-nitro-3-nitroiodobenzeneM-NITROIODOBENZENE3-iodo-1-nitrobenzene3-I-nitrobenzeneiodo-3-nitrobenzenemeta-nitroiodobenzeneDTXSID5025449
名称をさらに表示
3-ヨードニトロベンゼンm-ヨードニトロベンゼンm-ニトロヨードベンゼン3-ニトロ-1-ヨードベンゼン1-ニトロ-3-ヨードベンゼン1-ヨード-3-ニトロベンゼン3-ニトロフェニルヨージド3-ヨード-1-ニトロベンゼン1-ヨード-3-ニトロベンゼン ヨウ化物1-ヨード-3-ニトロベンゼン, 99%1-iodo-3-nitro-benzenIodo-3-nitrobenzm-Nitrophenyliodide
F6TCH3TLL9NSC 35383-NITROPHENYL IODIDEEINECS 211-427-93-NITRO-1-IODOBENZENEAI3-15390NSC-3538M-NITROPHENYL IODIDE

データベース識別子

CAS
645-00-1
PubChem CID
12574
DTXSID
DTXSID5025449
ChEMBL
CHEMBL115511
ChEBI
CHEBI:67123
UNII
F6TCH3TLL9
EC Number
211-427-9
Nikkaji
J96.180I

物性

構造計算による物性

XLogP
2.9
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
10
形式電荷
0
複雑度
134

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.94
Density1.9477 at 122 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Flash Point161 °F (NTP, 1992)
Boiling Point536 °F at 760 mmHg (NTP, 1992)
Melting Point97 to 100 °F (NTP, 1992)
Vapor Pressure0.00174 [mmHg]
Physical Description · 2 件

Monoclinic prisms or tan solid. (NTP, 1992)

Prisms or tan solid; mp = 36-38 deg C; [CAMEO]

物理化学的性質

融点
36 · 36-38 °C (lit.)

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 · 4 件

Danger

H228 (89.1%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 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

DOT LabelFlammable Solid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin and eyes, methemoglobinemia and cyanosis.
Hazards SummaryA skin and eye irritant; May induce methemoglobinemia; [NTP] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion and skin absorption; Toxic by inhalation; [Sigma-Aldrich MSDS] See m-Nitrochlorobenzene.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile1-IODO-3-NITROBENZENE is incompatible with strong bases and strong oxidizers. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesFlam. Sol. 1 (89.1%)

安全と保護具

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-iodo-3-nitro-: ACTIVE
応用分野 · 2 件

使用1-Iodo-3-nitrobenzene was used in the synthesis of 5-substituted pyrrolo[3,2-b]pyridine amide and 3′-nitro-4-methylthiobiphenyl. It was used in palladium(0) catalyzed cross-coupling reaction between heteroarylzinc iodide and unsaturated iodide.

一般的な説明Monoclinic prisms or tan solid.

上流・下流製品情報

下流製品

1-(3-ニトロフェニル)ピペラジン2-(3-アミノフェニル)ピリジン3-ニトロ-1-エチニルベンゼン3-フェノキシアニリン3-アミノビフェニル

補足説明

定義ChEBI: A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.

関連反応

85 件
反応記録を作成
HRID 87799 の反応式
HRID 87799反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 93182 の反応式
HRID 93182反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 100030 の反応式
HRID 100030反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 103419 の反応式
HRID 103419反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119514 の反応式
HRID 119514反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 202573 の反応式
HRID 202573反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 288175 の反応式
HRID 288175反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 332571 の反応式
HRID 332571反応物としてuspto-grants-2014_11
1 / 11 ページ

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
その他の操作
ノートを作成反応を作成見積依頼を出す
沸点
280 °C · 280 °C (lit.)
比重(密度)
1.9477 · 1.9477
闪点
161 °F · 161 °F
貯蔵温度
Refrigerator (+4°C) + Flammables area
外見
powder to lump to clear liquid
色
Light yellow to Yellow
水溶解度
不溶性
BRN
1525167 · 1525167
安定性
安定。とても燃えやすい。強塩基、強酸化剤とは相容れない。
InChI
1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N
SMILES
[O-][N+](=O)c1cccc(I)c1
CAS データベース
645 · 645-00-1(CAS DataBase Reference)
NISTの化学物質情報
m-Iodonitrobenzene(645-00-1)
EPAの化学物質情報
m-Iodonitrobenzene (645-00-1)

化学的性質

化学的特性yellow to yellow-green powder

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 133 [Flammable Solids]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an 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 EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 1325 4.1/PG 2
hs_code
29049090
risk_code
20/21/22-36/37/38-36-33-11
hazard_code
Xn,F,Xi
safety_code
26-36/37/39-45-16-36
hazard_class
4.1
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
ストレージクラス
4.1B - Flammable solid hazardous materials