Benzonitrile, 4-chloro-3-nitro-
LABOTEST-BB LT00160147 · 4-chlor-3-nitrobenzonitril · 2-chloro-5-cyanonitrobenzene · 4-CHLORO-3-NITROBENZONITRILE · 4-chloro-3-nitro-benzonitril · 3-Nitro-4-chlorobenzonitrile · 2-Nitro-4-cyanophenyl chloride · Benzonitrile,4-chloro-3-nitro-
식별자 및 물리적 특성
| CAS No. | 939-80-0 |
|---|---|
| 분자식 | C7H3ClN2O2 |
| 평균 분자량 | 182.56 g/mol |
| 단동위원소 질량 | 181.988305 g/mol |
| SMILES | N#Cc1ccc(Cl)c([N+](=O)[O-])c1 |
| InChIKey | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
| PubChem CID | 13655 |
| ChEMBL | CHEMBL54162 |
| EC No. | 213-364-2 |
| DTXSID | DTXSID50239868 |
화학 및 물리적 성질
| XLogP | 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 | 98-100 °C (lit.) |
| 끓는 점 | 284.8±25.0 °C(Predicted) |
| 밀도 | 1.6133 (rough estimate) |
| 굴절률 | 1.5557 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 물에 약간 용해됨 |
| 물리적 상태 | powder to crystal |
| 색상 | White to Light yellow to Green |
| BRN | 1639111 |
| InChI | InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H |
| InChIKey | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1 |
화학적 성질
light yellow crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 2 |
| RTECS 번호 | DI3050000 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-36/37 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.
일반 설명
FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.