Nitrocyclopentane
Cyclopentane, nitro- · Nitrocyclopentane · nitro-cyclopentan · 1-Nitrocyclopentane · NITROCYCLOPENTANE, 97+% · Nitrocyclopentane (NCyP) · NITROCYCLOPENTANE ISO 9001：2015 REACH · (1S,2S)-Methyl 2-aMinocyclopropanecarboxylate
식별자 및 물리적 특성
| CAS No. | 2562-38-1 |
|---|---|
| 분자식 | C5H9NO2 |
| 평균 분자량 | 115.13 g/mol |
| 단동위원소 질량 | 115.06332853 g/mol |
| SMILES | O=[N+]([O-])C1CCCC1 |
| InChIKey | CJSZWOGCKKDSJG-UHFFFAOYSA-N |
| PubChem CID | 75714 |
| EC No. | 219-884-6 |
| DTXSID | DTXSID00180295 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 45.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 91.1 |
| SpringerMaterials Properties | Optical coefficient |
| 녹는점 | 143-144 °C |
| 끓는 점 | 180 °C (lit.) |
| 밀도 | 1.086 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.454(lit.) |
| 인화점 | 153 °F |
| pKa(산도 계수) | 8.46±0.20(Predicted) |
| 물리적 상태 | liquid |
| BRN | 907079 |
| InChI | 1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2 |
| InChIKey | CJSZWOGCKKDSJG-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)C1CCCC1 |
화학적 성질
Clear pale yellow liquid
안전 및 규제
| GHS 분류 | WarningH302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (13.3%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | GY4657500 |
| 운송 번호(UN) | 2810 |
| 관세 코드 | 29042000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
일반 설명
Nitrocyclopentane, a secondary nitroalkane, was examined for its ability to induce DNA repair in rat hepatocytes. The nitronate of nitrocyclopentane was mutagenic in Salmonella strains TA100 and TA102.
제조 및 합성 방법
제조 방법
Bromocyclopentane (22.0 g, 0.15 mol) was added to a soln of NaNO2 (18 g, 0.26 mol) in dry DMSO (100 mL) at 15 ℃ and the mixture was stirred at this temperature for 3 h. The mixture was poured into ice water (250 mL) and extracted with petroleum ether (bp 35-37 ℃; 4 × 50 mL). The combined organic extracts were washed with H2O (4× 50 mL), dried (MgSO4), and concentrated under reduced pressure. The residue was distilled to give Nitrocyclopentane; yield: 9.9 g (58%); bp 62 ℃/8 Torr; nD/20 1.4538. Synthesis of Nitrocyclopentane