2-Chloro-5-nitrobenzonitrile
2-chlor-5-nitrobenzonitril · 2-chlor-5-nitrobenzonitrile · 4-Chloro-3-cyanonitrobenzene · 2-chloro-5-nitro-benzonitril · 2-CHLORO-5-NITROBENZONITRILE · 5-Nitro-2-chlorobenzonitrile · 2-Chloro-5-nitrobenzenenitrile · BENZONITRILE, 2-CHLORO-5-NITRO-
식별자 및 물리적 특성
| CAS No. | 16588-02-6 |
|---|---|
| 분자식 | C7H3ClN2O2 |
| 평균 분자량 | 182.56 g/mol |
| 단동위원소 질량 | 181.98830502 g/mol |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1Cl |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| PubChem CID | 85504 |
| ChEMBL | CHEMBL52706 |
| EC No. | 240-643-6 |
| DTXSID | DTXSID70937137 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 69.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 229 |
| 녹는점 | 105-107 °C (lit.) |
| 끓는 점 | 122 °C / 0.6mmHg |
| 밀도 | 1.6133 (rough estimate) |
| 굴절률 | 1.5557 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| 색상 | White to Orange to Green |
| BRN | 1818642 |
| InChI | InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl |
화학적 성질
LIGHT YELLOW CRYSTALLINE POWDER. 2-Chloro-5-nitrobenzonitrile [16588-02-6], 1-chloro-2-cyano-4-nitrobenzene, Mr 182.57, mp 108 – 109℃, forms yellow needle-shaped crystals. The chlorine atom ortho to the nitrile group is prone to a range of nucleophilic substitution reactions, of which that with ammonia has achieved industrial importance. The nitrile is produced by nitration of 2-chlorobenzonitrile (see above) at 0 ℃.
안전 및 규제
| GHS 분류 | WarningH312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DI3040000 |
| 운송 번호(UN) | 3276 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 등급 | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.
일반 설명
2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.