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3-アミノ-4-ニトロトルエン

6-Nitro-m-toluidine

HCID 11356
ノート反応
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
578-46-1
標準SMILES
Cc1ccc([N+](=O)[O-])c(N)c1
InChIKey
IGDYNWKWXUCIJB-UHFFFAOYSA-N
分子式
C7H8N2O2
平均分子量
152.15 g/mol
単同位体質量
152.0585775

概要

5-methyl-2-nitroaniline appears as yellow leaflets (from water) or orange powder. (NTP, 1992)

名称と識別子

優先名称
6-Nitro-m-toluidine
IUPAC
5-methyl-2-nitroaniline
現地名
3-アミノ-4-ニトロトルエン
英語名
5-Methyl-2-nitroaniline
分子式
C7H8N2O2
分子量
152.15

名称と別名

5-Methyl-2-nitroaniline578-46-13-AMINO-4-NITROTOLUENE6-Nitro-m-toluidineBenzenamine, 5-methyl-2-nitro-m-Toluidine, 6-nitro-Benzenamine, 3-methyl-6-nitro-5-Methyl-o-nitroanilineDTXSID2025634EINECS 209-423-7NSC 28586BRN 2691416
名称をさらに表示
5-メチル-2-ニトロベンゼンアミン3-アミノ-4-ニトロトルエン2-ニトロ-5-メチルアニリン6-ニトロ-m-トルイジン5-メチル-2-ニトロアニリン3-メチル-6-ニトロアニリン3-アミノ-4-ニトロトルエン標準品6-nitro-m-toluidinLABOTEST-BB LTBB0006303-methyl-6-nitro-benzenamin5-Methyl-2-nitrophenylamine
YY17U389O6NSC-285864-12-00-01861 (Beilstein Handbook Reference)DTXCID2056343-METHYL-6-NITROANILINE2-nitro-5-methylanilineRefChem:5440954-NITRO-3-AMINOTOLUENE

データベース識別子

CAS
578-46-1
PubChem CID
11356
DTXSID
DTXSID2025634
ChEMBL

物性

構造計算による物性

XLogP
2
極性表面積
71.8 Ų
水素結合供与体数
1
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
155

実験および物理化学的性質

Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point234 °F (NTP, 1992)
Physical Description5-methyl-2-nitroaniline appears as yellow leaflets (from water) or orange powder. (NTP, 1992)

物理化学的性質

融点
110 · 110-111 °C (lit.)
沸点
312.4 · 312.4±22.0 °C(Predicted)
比重(密度)
1.269 · 1.269±0.06 g/cm3(Predicted)
貯蔵温度
2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見
powder
酸解離定数(Pka)
0.03 · 0.03±0.25(Predicted)
BRN
2691416 · 2691416
InChI
1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey
IGDYNWKWXUCIJB-UHFFFAOYSA-N
SMILES
Cc1ccc(c(N)c1)[N+]([O-])=O
CAS データベース
578 · 578-46-1(CAS DataBase Reference)
EPAの化学物質情報
5 · 5-Methyl-2-nitroaniline (578-46-1)

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

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, 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.

危険有害性情報

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation. Structurally similar chemicals may cause methemoglobinemia. (NTP, 1992)
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile5-METHYL-2-NITROANILINE is incompatible with acids, acid chlorides, acid anhydrides, chloroformates, and strong oxidizers (NTP, 1992).
Air and Water ReactionsThis chemical is sensitive to prolonged exposure to air. Insoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

化学と産業

応用分野

使用5-Methyl-2-nitroaniline has been used in the preparation of N-(5-methyl-2-nitrophenyl)-4-[N-(pyridin-3-ylmethoxy carbonyl)aminomethyl]benzamide.

一般的な説明Yellow leaflets (from water) or orange powder.

上流・下流製品情報

上流原料

5-メチルベンゾフロキサン3,4-ジニトロトルエン4-メチル-2-ニトロアニリン

下流製品

5-Methyl-2-nitrophenylboronic acid3-フルオロ-4-ニトロ安息香酸5-(Bromomethyl)-2-nitrophenylboronic acid5-Methyl-2-nitrophenyl isocyanate11-メチルジベンゾ[a,c]フェナジン5-Methyl-8-nitroquinoline1-(5-メチル-1H-ベンズイミダゾール-2-イル)エタノール

サプライヤー100 社

関連反応

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HRID 166094 の反応式
HRID 166094反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 441228 の反応式
HRID 441228反応物としてuspto-grants-1996_05
HRID 513385 の反応式
HRID 513385反応物としてuspto-grants-2015_08
HRID 613562 の反応式
HRID 613562反応物としてuspto-grants-1999_12
HRID 875183 の反応式
HRID 875183反応物としてuspto-grants-2015_03
HRID 885455 の反応式
HRID 885455反応物としてuspto-grants-2012_08
HRID 1173086 の反応式
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化合物ノート

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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
CHEMBL278016
UNII
YY17U389O6
EC Number
209-423-7
Nikkaji
J85.098E
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 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE) · 1 件

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)

安全データ

wgk
3
rtecs
XU8060000
ridadr
UN 2660 6.1/PG 3
毒性
mic-sat 500 mLg/plate ENMUDM 4,163,1982
hs_code
29214300
risk_code
23/24/25-33-51/53
hazard_code
T,N
safety_code
28-36/37-45-61
hazard_class
6.1
packing_group
III
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Chronic 2STOT RE 2
ストレージクラス
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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