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p-トルニトリル

p-Tolunitrile

HCID 7724
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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
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基本情報

CAS
104-85-8
標準SMILES
Cc1ccc(C#N)cc1
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
分子式
C8H7N
平均分子量
117.15 g/mol
単同位体質量
117.05784923

概要

P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)

名称と識別子

優先名称
p-Tolunitrile
IUPAC
4-methylbenzonitrile
現地名
p-トルニトリル
英語名
p-Tolunitrile
分子式
C8H7N
分子量
117.15

名称と別名

p-Tolunitrile4-METHYLBENZONITRILE104-85-84-Cyanotoluene4-Tolunitrilep-Cyanotoluenep-MethylbenzonitrileBenzonitrile, 4-methyl-p-Toluonitrilep-Tolylnitrilep-Tolunitrilp-Toluenenitrile
名称をさらに表示
p-トルニトリル4-メチルベンゼンカルボニトリル4-トルニトリル1-シアノ-4-メチルベンゼン4-シアノトルエンp-メチルベンゾニトリルp-シアノトルエン1-メチル-4-シアノベンゼンp-トリルシアニド4-メチルベンゾニトリル4トルニトリルP-トリニトリルpトルニトリルP‐トルニトリルCNTP-CYANO TOLUENEP-Tounitrilep-Tolumitrile
p-Toluic nitrile1-Methyl-4-cyanobenzene4-Methylcyanobenzene4-ToluenkarbonitrilNitril kyseliny p-toluylovep-Tolunitril [Czech]4-Toluenkarbonitril [Czech]Nitril kyseliny p-toluylove [Czech]

データベース識別子

CAS
104-85-8
PubChem CID
7724
DTXSID
DTXSID6026169
ChEMBL
CHEMBL1386404
UNII
H20555V8NO
EC Number
203-244-8
Nikkaji
J10.115J

物性

構造計算による物性

XLogP
2.4
極性表面積
23.8 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
0
重原子数
9
形式電荷
0
複雑度
123

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density0.9805 at 86 °F (NTP, 1992) - Less dense than water; will float
Solubilityless than 1 mg/mL at 63 °F (NTP, 1992)
Flash Point185 °F (NTP, 1992)
Boiling Point423.7 °F at 760 mmHg (NTP, 1992)
Melting Point85.1 °F (NTP, 1992)
Physical Description · 2 件

P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)

Liquid

物理化学的性質

融点
26 · 26-28 °C(lit.)
沸点
103 · 103-106 °C20 mm Hg(lit.)
比重(密度)
0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
屈折率
1.5285 · 1.5285-1.5305
闪点
185 °F · 185 °F
貯蔵温度
30 °C · Store below +30°C.

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 · 5 件

This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.

Danger

H315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 207 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Benzonitrile, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: p-toluonitrile (EC: 203-244-8)

4-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid Poison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Reactive GroupNitriles
Reactivity Profile · 1 件

Nitriles, such as P-TOLUNITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.

化学と産業

用途と製造

U.S. Production2021: 88,184 lb
Industry UsesIntermediate
General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzonitrile, 4-methyl-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用p-Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.

一般的な説明Beige solid at 62.6° F.

調製方法 · 1 件

純化方法Melt the nitrile, dry it with MgSO4, fractionally crystallise it from its melt, then fractionally distil it under reduced pressure in a 6-in spinning band column. [Brown J Am Chem Soc 81 3232 1959.] It can also be crystallised from *benzene/pet ether (b 40-60o). [Beilstein 9 H 489, 9 I 194, 9 II 330, 9 III 2348, 9 IV 1738.]

上流・下流製品情報

上流原料

4-メチルベンゼンカルボアミドオキシム4-メチルスチレン4-メチルベンジルアミンα-クロロ-p-キシレン

下流製品

関連反応

91 件
反応記録を作成
HRID 9748 の反応式
HRID 9748反応物としてuspto-grants-2006_08
HRID 52331 の反応式
HRID 52331反応物としてuspto-grants-1997_04
HRID 53403 の反応式
HRID 53403生成物としてuspto-grants-1997_04
HRID 54900 の反応式
HRID 54900反応物としてuspto-grants-1997_04
HRID 103904 の反応式
HRID 103904反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 106535 の反応式
HRID 106535反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 139444 の反応式
HRID 139444反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 140548 の反応式
HRID 140548反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 12 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
溶解性
アルコール: 非常に溶けやすい
外見
粘性液体
比重
0.981 · 0.981
色
クリア
水溶解度
0.1 g/100 · <0.1 g/100 mL で 17 ºC
Merck
14 · 14,9538
BRN
507386 · 507386
安定性
安定。強酸化剤、強塩基とは相容れない。
InChI
1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
SMILES
Cc1ccc(cc1)C#N
CAS データベース
104 · 104-85-8(CAS DataBase Reference)
NISTの化学物質情報
4 · Benzonitrile, 4-methyl-(104-85-8)
EPAの化学物質情報
p-Tolunitrile (104-85-8)

化学的性質

化学的特性This substance is a clear colorless liquid or beige solid that exhibits toxicity and flammability. It should avoid contact with the skin.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (99%)

安全と保護具

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (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, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
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
2
tsca
TSCA listed
rtecs
XV0700000
hs_code
29269095
risk_code
36/37/38-43-36/38
化審法
(3)-1804
消防法
危-4-3-III
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36/37-37-36
毒劇物取締法
劇物
Hazard Classifications
Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
ストレージクラス
11 - Combustible Solids
4-シアノベンズアルデヒド4-メチルベンズアミジン塩酸塩4-[(4-メチルピペラジノ)メチル]安息香酸4-Methyl-benzamidineアクリバスチン5-メチルキノリン3-ニトロ-4-メチルベンズアミド4-メチル-3-ニトロ安息香酸トリ-p-トリル-1,3,5-トリアジン(4-シアノベンジル)ホスホン酸ジエチル4-(Difluoromethyl)benzonitrile[(S)-1-ブロモエチル]ベンゼン4-メチルベンゾチオアミド