基本情報
- 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
- 117.05784922
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
名称をさらに表示
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
Physical Description
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.
- 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.
安全と法規制
GHS分類
GHS Classification
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
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)
Status: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16371
4-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
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.
安全と保護具
First Aid
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
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.
Personal Protective Equipment (PPE)
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
化学と産業
用途と製造
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzonitrile, 4-methyl-: ACTIVE
応用分野
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
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.]
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