基本情報
- CAS
25550-22-5- 標準SMILES
Cc1ccccc1C#N- InChIKey
NWPNXBQSRGKSJB-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
O-tolunitrile is a light blue clear liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Methylbenzonitrile
- IUPAC
- 2-methylbenzonitrile
- 現地名
- o-トルニトリル
- 英語名
- o-Tolunitrile
- 分子式
- C8H7N
- 分子量
- 117.15
名称と別名
o-Tolunitrile2-METHYLBENZONITRILE529-19-12-Cyanotolueneo-Methylbenzonitrileo-Cyanotoluene2-Tolunitrileo-Tolylnitrile2-Methylbenzenecarbonitrileo-Toluic nitrileBenzonitrile, 2-methyl-DTXSID6022050
名称をさらに表示
o-トルニトリル2-メチルベンゾニトリルo-シアノトルエン2-シアノトルエンo-トリルシアニド2-トルニトリルo-トルオニトリル2-メチルベンゼンカルボニトリルo-メチルベンゾニトリルO‐トルニトリルオルトトルニトリルｏ-トルイル酸ニトリルCNTbenzonitrile,2-methyl-unitriLo-Tolunitril
3048F2A3KTNSC-66549DTXCID702050RefChem:855336208-451-7o-Toluonitrileo-tolyl cyanide1-Methyl-2-cyanobenzene
データベース識別子
- CAS
25550-22-5、529-19-1- PubChem CID
- 10721
- DTXSID
DTXSID6022050- ChEMBL
CHEMBL1361840- UNII
- 3048F2A3KT
- EC Number
- 208-451-7
- Nikkaji
- J6.679F
物性
構造計算による物性
- XLogP
- 2.2
- 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
- 131
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density0.9955 at 68 °F (NTP, 1992) - Less dense than water; will float
Solubilityless than 1 mg/mL at 63 °F (NTP, 1992)
Flash Point184 °F (NTP, 1992)
Boiling Point401 °F at 760 mmHg (NTP, 1992)
Melting Point7.7 °F (NTP, 1992)
Physical Description
O-tolunitrile is a light blue clear liquid. (NTP, 1992)
Liquid; [Merck Index] Colorless liquid with an almond-like odor; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -13 °C · -13 °C
- 沸点
- 205 °C · 205 °C(lit.)
- 比重(密度)
- 0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzonitrile, 2-methyl-
2-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCorrosive
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards SummaryCauses spastic paralysis and convulsions in subcutaneous lethal-dose studies of rabbits; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See m-Tolunitrile.
Reactive GroupNitriles
Reactivity Profile
Nitriles, such as O-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
General Manufacturing InformationBenzonitrile, 2-methyl-: ACTIVE
応用分野
用途有機合成原料。
使用o-Tolyl Cyanide, is a versatile intermediate, used in the synthesis of various pharmaceutical and biologically active compounds. It can be used in the preparation of highly efficient triarylene conjugated dyes for sensitized solar cells
一般的な説明Light blue clear liquid.
調製方法
純化方法Fractionally distil the nitrile, wash it with conc HCl or 50% H2SO4 at 60o until the smell of isonitrile has gone (this also removes any amines), then wash it with saturated NaHCO3 and dilute NaCl solutions, then dry it with K2CO3 and redistil it. [Beilstein 9 IV 1703.]
上流・下流製品情報
上流原料
関連反応
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