Benzenepropanenitrile
3-Phenylpropanenitrile · benzenepropanenitrile · HYDROCINNAMONITRILE · Benzenepropionitrile · NSC 16936 · phenethylcyanide · Phenethyl cyanide · Benzylacetonitrile
식별자 및 물리적 특성
| CAS No. | 645-59-0 |
|---|---|
| 분자식 | C9H9N |
| 평균 분자량 | 131.17 g/mol |
| 단동위원소 질량 | 131.07349929 g/mol |
| SMILES | N#CCCc1ccccc1 |
| InChIKey | ACRWYXSKEHUQDB-UHFFFAOYSA-N |
| PubChem CID | 12581 |
| ChEBI | CHEBI:85426 |
| EC No. | 211-447-8 |
| DTXSID | DTXSID4060949 |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 125 |
| SpringerMaterials Properties | Chemical shift |
| LogP(분배 계수) | 1.72 |
| 끓는 점 | 261.00 °C. @ 760.00 mm Hg113 °C9 mm Hg(lit.) |
| 녹는점 | -1 °C−2-−1 °C(lit.) |
| Physical Description | Liquid |
| 밀도 | 1.001 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.521(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 1.68g/l(계산) |
| 물리적 상태 | 액체 |
| 비중 | 1 |
| 색상 | 무색투명~연황색 |
| 냄새 | 강력한 한련 |
| BRN | 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 |
| EPA | Benzenepropanenitrile (645-59-0) |
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
| GHS 분류 | DangerH301 (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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (80.7%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MW5604750 |
| 운송 번호(UN) | UN 3276 6.1/PG 3 |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 23/24/25-36-34 |
| 위험 표시 | T,C |
| 안전 문구(S) | 36/37/39-45-27-26 |
| 포장분류 | II |
| 위험 등급 | 6.1Acute Tox. 3 Oral |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
3-Phenylpropionitrile was used to study the free enzyme activity of nitrilase AtNIT1.
일반 설명
The effect of 3-Phenylpropionitrile on the growth and survival of woodlouse Porcellio scaber has been studied.
제조 및 합성 방법
제조 방법
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).