基本情報
- CAS
645-59-0- 標準SMILES
N#CCCc1ccccc1- InChIKey
ACRWYXSKEHUQDB-UHFFFAOYSA-N- 分子式
- C9H9N
- 平均分子量
- 131.17 g/mol
- 単同位体質量
- 131.07349929
概要
3-phenylpropionitrile is a nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. It is a nitrile and a member of benzenes. It is functionally related to an acetonitrile.
名称と識別子
- 優先名称
- Benzenepropanenitrile
- IUPAC
- 3-phenylpropanenitrile
- 現地名
- β-フェニルプロピオニトリル
- 英語名
- 3-PHENYLPROPIONITRILE
- 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
645-59-0- PubChem CID
- 12581
- DTXSID
DTXSID4060949- ChEBI
CHEBI:85426- UNII
- H2Y1JYN13Q
- EC Number
- 211-447-8
- Nikkaji
- J45.903H
物性
構造計算による物性
- XLogP
- 1.7
- 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 125
実験および物理化学的性質
LogP
1.72
1.72
物理化学的性質
- 融点
- 2 · −2-−1 °C(lit.)
- 沸点
- 113 °C9 · 113 °C9 mm Hg(lit.)
- 比重(密度)
- 1.001 g/mL · 1.001 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.521(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 1.68 g/l · 1.68g/l(計算値)
- 外見
- 液体
- 比重
- 1 · 1
- 色
- 無色透明~薄黄色
- 臭い (Odor)
- 強力なキンレンカ
- BRN
- 636348 · 636348
- InChI
- 1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
- InChIKey
- ACRWYXSKEHUQDB-UHFFFAOYSA-N
- SMILES
- N#CCCc1ccccc1
- CAS データベース
- 645 · 645-59-0(CAS DataBase Reference)
- EPAの化学物質情報
- Benzenepropanenitrile (645-59-0)
化学的性質
化学的特性clear colorless to light yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H301 (80.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MW5604750
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 23/24/25-36-34
- 化審法
- (3)-3119
- 消防法
- 危-4-3-III
- hazard_code
- T,C
- safety_code
- 36/37/39-45-27-26
- hazard_class
- 6.1
- packing_group
- II
- 毒劇物取締法
- 劇物
- Hazard Classifications
- Acute Tox. 3 Oral
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
用途と製造
応用分野
用途有機合成原料。
使用3-Phenylpropionitrile was used to study the free enzyme activity of nitrilase AtNIT1.
一般的な説明The effect of 3-Phenylpropionitrile on the growth and survival of woodlouse Porcellio scaber has been studied.
調製方法
製造方法To a stirred solution of 3-phenylpropanamide (50 mg, 0.34 mmol) in acetonitrile (0.8 mL) at room temperature were successively added formic acid (0.2 mL) and paraformaldehyde (50 mg, 1.67 mmol). The reaction mixture was then refluxed for 12 h, and the solution obtained was cooled to room temperature. Work-up A: The crude mixture was concentrated under reduced pressure, and the residue was subjected to flash chromatography on silica gel (230–240 mesh) eluting with hexane/ethyl acetate (7:3) to yield 3-phenylpropanonitrile (37 mg, 85%). Work-up B: The reaction mixture was diluted with ethyl acetate (10 mL) and washed successively with saturated sodium hydrogen carbonate solution (5 mL) and water (5 mL). The combined aqueous layers were extracted with ethyl acetate (2 × 10 mL). The combined organic layers were dried over Na2SO4, filtered, and concentrated. The crude 3-phenylpropanonitrile was purified as described above (Work-up A).
上流・下流製品情報
上流原料
下流製品
サプライヤー67 社
補足説明
定義ChEBI: A nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group.
関連反応
化合物ノート
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