基本情報
- 標準SMILES
Cc1ccccc1CC#N- InChIKey
WMGVPDQNPUQRND-UHFFFAOYSA-N- 分子式
- C9H9N
- 平均分子量
- 131.17 g/mol
- 単同位体質量
- 131.07349929
名称と識別子
- 優先名称
- 2-(o-Tolyl)acetonitrile
- IUPAC
- 2-(2-methylphenyl)acetonitrile
- 現地名
- o-キシリル シアニド
- 英語名
- 2-Methylbenzyl cyanide
- 分子式
- C9H9N
- 分子量
- 131.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
22364-68-7- PubChem CID
- 31155
- DTXSID
DTXSID80176898- ChEBI
CHEBI:27982- UNII
- P36Y8LY38Y
- EC Number
- 244-937-5
- Nikkaji
- J55.009D
物性
構造計算による物性
- XLogP
- 2.1
- 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
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 142
物理化学的性質
- 融点
- 142 · 142-143 °C
- 沸点
- 244 · 244-250 °C
- 比重(密度)
- 1.056 g/mL · 1.056 g/mL at 25 °C(lit.)
- 屈折率
- 1.5264 · 1.5264-1.5284
- 闪点
- 110 °C · >110°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 比重
- 1.056 · 1.056
- 水溶解度
- 水にわずかに溶ける。ベンゼン、エチルエーテル、エタノールに可溶。
- BRN
- 907182 · 907182
- LogP
- 1.91 · 1.910 (est)
- CAS データベース
- 22364 · 22364-68-7(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Methylbenzyl cyanide(22364-68-7)
化学的性質
化学的特性clear colorless to orange-reddish liquid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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, 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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
安全データ
- rtecs
- AM2290000
- ridadr
- 3439
- 毒性
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02089,
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 36/37-37/39-27-26
- hazard_class
- 6.1
- packing_group
- III
- 毒劇物取締法
- 劇物
化学と産業
応用分野
用途有機合成原料。
使用o-Tolylacetonitrile is used as an important raw material and intermediate in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an organic and chemical intermediate.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group.
関連反応
関連ノート
読み込み中…