基本情報
- CAS
2057-49-0- 標準SMILES
c1ccc(CCCc2ccncc2)cc1- InChIKey
AQIIVEISJBBUCR-UHFFFAOYSA-N- 分子式
- C14H15N
- 平均分子量
- 197.27 g/mol
- 単同位体質量
- 197.12044948
概要
structure in first source
名称と識別子
- 優先名称
- 4-(3-Phenylpropyl)pyridine
- IUPAC
- 4-(3-phenylpropyl)pyridine
- 現地名
- 4-(3-フェニルプロピル)ピリジン
- 英語名
- 4-(3-Phenylpropyl)pyridine
- 分子式
- C14H15N
- 分子量
- 197.28
名称と別名
4-(3-Phenylpropyl)pyridine2057-49-0Pyridine, 4-(3-phenylpropyl)-DTXSID5044869YW9Q68EK6BDTXCID3024869RefChem:97168(4-(3-phenylpropyl)pyridine)218-159-14-PhenylpropylpyridineMFCD000474581-(4-Pyridyl)-3-phenylpropane
名称をさらに表示
4-(3-フェニルプロピル)ピリジン4-(フェニルプロピル)ピリジン4-（3-フェニルプロパン-1-イル）ピリジン4PPPY4-PHENYL PROPYL PYRIDINE4-(3-phenylpropyl)-pyridin4-(3-Phenylpropyl)pyridine>4-(3-Phenylpropyl)pyridine,97%4-(3-Phenylpropyl)pyridine, 97% 50GR
1-Phenyl-3-(4-pyridyl)propane4-(3-phenylpropyl) pyridineSCHEMBL123539CHEMBL31869731-phenyl-3-(4-pyridyl)-propane4-(3-Phenylpropyl)pyridine, 97%Tox21_301719AKOS015892308
データベース識別子
- CAS
2057-49-0- PubChem CID
- 74937
- DTXSID
DTXSID5044869- ChEMBL
CHEMBL3186973- UNII
- YW9Q68EK6B
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 12.9 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
- 4
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 155
実験および物理化学的性質
FragrancesFragrance Ingredient (4-(3-Phenylpropyl)pyridine) -> IFRA transparency List
Physical DescriptionLiquid
Collision Cross Section145.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5044869]
物理化学的性質
- 沸点
- 322 °C · 322 °C(lit.)
- 比重(密度)
- 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.023 Pa · 0.023Pa at 25℃
- 屈折率
- 20 · n20/D 1.563(lit.)
- 闪点
- 230 °F · >230 °F
- 溶解性
- 混ぜにくい。
- 外見
- clear liquid
- 酸解離定数(Pka)
- 6.05 · 6.05±0.10(Predicted)
- 色
- Colorless to Yellow to Green
- 比重
- 1.028 · 1.028
- 水溶解度
- 318.5 mg/L · 318.5mg/L at 25℃
- BRN
- 142242 · 142242
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
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
Warning
H302 (10.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1479 reports by companies from 15 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: Pyridine, 4-(3-phenylpropyl)-
Pyridine, 4-(3-phenylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 4-(3-phenylpropyl)- 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)
REACH registered substance: 4-(3-phenylpropyl)pyridine (EC: 218-159-1)
4-(3-Phenylpropyl)pyridine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (10.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29333999
- risk_code
- 36/37/38
- 化審法
- (5)-3720
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1(b)
化学と産業
用途と製造
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesProcessing aids not otherwise specified
Use ClassificationFragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
Pyridine, 4-(3-phenylpropyl)-: ACTIVE
応用分野
用途有機合成原料。
使用4-(3-Phenylpropyl)pyridine (CAS# 2057-49-0) is used in preparing various catalytic mediums. It is used in the preparation of a N-heterocyclic carbene ligand for selective C-4 alkylation of pyridine by nickel/Lewis acid catalysts. It is also used in the preparation of (phenylpropyl)pyridine oxide for manganese-salen-catalyzed asymmetric epoxidation of indene. Additionally, it is also used in the regioselective preparation of diaryloxindoles by arylation of isatins with substituted benzenes in superacidic solutions.
一般的な説明4-(3-Phenylpropyl) pyridine is an organic solvent and is a suitable medium for water insoluble transition metal complexes of porphyrins or phthalocyanines.
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関連反応
6 件
化合物ノート
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