基本情報
- CAS
630-18-2- 標準SMILES
CC(C)(C)C#N- InChIKey
JAMNHZBIQDNHMM-UHFFFAOYSA-N- 分子式
- C5H9N
- 平均分子量
- 83.13 g/mol
- 単同位体質量
- 83.07349929
名称と識別子
- 優先名称
- Pivalonitrile
- IUPAC
- 2,2-dimethylpropanenitrile
- 現地名
- ピバロニトリル
- 英語名
- Trimethylacetonitrile
- 分子式
- C5H9N
- 分子量
- 83.13
名称と別名
TRIMETHYLACETONITRILEPivalonitrile630-18-22,2-DimethylpropanenitrilePropanenitrile, 2,2-dimethyl-EINECS 211-133-02,2-Dimethyl-propionitrileAI3-33242(CH3)3C-CNDTXSID7060887RefChem:174623DTXCID8043608
名称をさらに表示
ピバロニトリルトリメチルアセトニトリル2,2-ジメチルプロピオノニトリル2,2-ジメチルプロピオニトリルシアン化tert-ブチル2,2-ジメチルプロパンニトリルtert-ブチルシアニドα,α-ジメチルプロピオノニトリルトリメチルアセトニトリル, 98+%TrimethylacetonitrilPivalonitrilPivalic nitrilePivalonitrile>tert.-ButylcyanidPivalinsαurenitril
211-133-0InChI=1/C5H9N/c1-5(2,3)4-6/h1-3HJAMNHZBIQDNHMM-UHFFFAOYSA-Ntert-Butyl cyanide2,2-Dimethylpropionitriletert-Butylnitrile2-Cyano-2-methylpropaneTrimethyl acetonitrile
データベース識別子
- CAS
630-18-2- PubChem CID
- 12416
- DTXSID
DTXSID7060887- UNII
- AQD7ZXJ3PR
- EC Number
- 211-133-0
- Nikkaji
- J6.890J
物性
構造計算による物性
- XLogP
- 1.1
- 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
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 77
実験および物理化学的性質
Physical DescriptionColorless liquid; mp = 16-18 deg C; [MSDSonline]
Kovats Retention Index657.6
物理化学的性質
- 融点
- 15 · 15-16 °C (lit.)
- 沸点
- 105 · 105-106 °C (lit.)
- 比重(密度)
- 0.752 g/mL · 0.752 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.377(lit.)
- 闪点
- 40 °F · 40 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- 液体
- 色
- 無色透明
- 水溶解度
- エタノール、アセトン、トルエンと混和します。水とわずかに混和する。
- 比熱容量
- 2.16 J/ · Cp(liquid): 2.16 J/(g·K), at 25℃
- BRN
- 1361449 · 1361449
- Dielectric constant
- 20.09 · 20.09
- InChI
- InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
- InChIKey
- JAMNHZBIQDNHMM-UHFFFAOYSA-N
- SMILES
- C(#N)C(C)(C)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
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H301 (88%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (12%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (88%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (12%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (12%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (88%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 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
Regulatory Information
Chemical: Propanenitrile, 2,2-dimethyl-
Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25033
Hazards SummaryAn irritant; Can be absorbed through skin; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 3 (88%)；Acute Tox. 4 (12%)；Acute Tox. 3 (88%)；Acute Tox. 4 (10%)；Skin Irrit. 2 (12%)；Eye Irrit. 2A (12%)；Acute Tox. 3 (88%)；Acute Tox. 4 (10%)；STOT SE 3 (10%)
化学と産業
用途と製造
General Manufacturing InformationPropanenitrile, 2,2-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
説明Trimethylacetonitrile is a colorless and transparent liquid with high polarity and solubility. Its dielectric constant varies with temperature and frequency. At room temperature, the dielectric constant of trimethylacetonitrile is approximately 37.5, which gradually decreases at high temperatures. The high dielectric constant of trimethylacetonitrile makes it widely used in the field of electrochemistry. For example, in electrochemical reactions, trimethylacetonitrile can be used as a solvent and electrolyte to improve the efficiency and rate of the reaction. At the same time, trimethylacetonitrile can also be used as a dielectric for capacitors, to store charge and energy.
使用Trimethylacetonitrile used as a solvent and as a labile ligand in coordination chemistry. It is also used as an intermediate in organic synthesis. It is used in the presence of titanium(II) chloride and zinc to undergoes reductive coupling reaction of aromatic and aliphatic ketones including acyclic aliphatic ketones to give the corresponding pinacols.
調製方法
純化方法Purify it by a two-stage vacuum distillation and de-gas by the freeze-pump-thaw technique. Store it under vacuum at 0o. TOXIC, use an efficient fume hood. [Beilstein 2 IV 875.]
上流・下流製品情報
上流原料
関連反応
26 件
化合物ノート
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