3-ヨードニトロベンゼン

1-Iodo-3-nitrobenzene

HCID 12574CAS 645-00-1

基本情報

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
248.92867637

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

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
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)

物理化学的性質

融点
36 · 36-38 °C (lit.)
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

化学的性質

化学的特性yellow to yellow-green powder

安全と法規制

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)

安全と保護具

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

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.

サプライヤー16 社

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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

関連ノート

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