Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,3-디클로로-4,6-디니트로벤젠
1,3-디클로로-4,6-디니트로벤젠 · 1,5-DICHLORO-2,4-DINITROBENZENE · LABOTEST-BB LT00848199 · Chlorzoxazone Impurity 33 · 2,4-Dichloro-1,5-dinitrobenzene · 1,5-dinitro-2,4-dichlorobenzene · 1,5-dichloro-2,4-dinitro-benzen · 1,3-DICHLORO-4,6-DINITROBENZENE
식별자 및 물리적 특성
| CAS No. | 3698-83-7 |
|---|---|
| 분자식 | C6H2Cl2N2O4 |
| 평균 분자량 | 236.99 g/mol |
| 단동위원소 질량 | 235.9391619 g/mol |
| SMILES | O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl |
| InChIKey | ZPXDNSYFDIHPOJ-UHFFFAOYSA-N |
| PubChem CID | 77286 |
| EC No. | 223-027-1 |
| DTXSID | DTXSID6022210 |
| 현지명 | 1,3-디클로로-4,6-디니트로벤젠 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 91.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 227 |
| 녹는점 | 101-104 °C(lit.) |
| 끓는 점 | 337.6±37.0 °C(Predicted) |
| 밀도 | 1.729±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 톨루엔에 용해됨 |
| 물리적 상태 | powder to crystal |
| 색상 | Light orange to Yellow to Green |
| 용해도 | 물에 불용성. |
| BRN | 1685438 |
| InChI | 1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H |
| InChIKey | ZPXDNSYFDIHPOJ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(c(Cl)cc1Cl)[N+]([O-])=O |
| NIST | 1,3-Dichloro-4,6-dinitrobenzene(3698-83-7) |
| EPA | Benzene, 1,5-dichloro-2,4-dinitro- (3698-83-7) |
안전 및 규제
| GHS 분류 | WarningH302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (97.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (13%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (13%)Acute Tox. 4 (10.9%)Skin Irrit. 2 (13%)Eye Irrit. 2A (13%)STOT SE 3 (13%)Aquatic Acute 1 (97.8%)Aquatic Chronic 1 (13%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3077 9/PG 3 |
| 관세 코드 | 29049090 |
| 위험 문구(R) | 50 |
| 위험 표시 | N,Xi |
| 안전 문구(S) | 61 |
| 포장분류 | III |
| 위험 등급 | 6.1Aquatic Acute 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1,5-Dichloro-2,4-dinitrobenzene is used as pharmaceutical intermediate.